Molecule Details

MAR-TRE-1c920f6f-80 View Submission
N#CCCS(=O)(=O)c1ccc(Br)cc1
Molecular Properties
SMILES:
N#CCCS(=O)(=O)c1ccc(Br)cc1
MW: 272.95
Fraction sp3: 0.22
HBA: 3
HBD: 0
Rotatable Bonds: 3
TPSA: 57.93
cLogP: 2.14
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-2062138537
MolPort: MolPort-002-135-964

Activated haloaromatics

Filter9_metal

aryl bromide

N#CCCS(=O)(=O)c1ccc(N)cc1

MAR-TRE-0fda4e82-50
0.610

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N#CCCS(=O)(=O)c1ccc(Cl)cc1

MAR-TRE-1c920f6f-72
0.610

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N#CCCS(=O)(=O)c1ccc(Cl)c(Cl)c1

MAR-TRE-0fda4e82-55
0.468

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Cc1ccc(S(=O)(=O)CCC#N)cc1C

MAR-TRE-14ce9fd6-94
0.458

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NS(=O)(=O)c1ccc(Br)cc1

AAR-POS-d2a4d1df-15
0.375

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C=CC(=O)N1CCN(CCS(=O)(=O)c2ccc(Br)cc2)CC1

SAD-SAT-f0a2747f-9
0.367

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N#CCCS(=O)(=O)c1cc(Cl)ccc1Cl

MAR-TRE-6c5ef77a-44
0.340

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CS(=O)(=O)CCC#N

MAK-UNK-95198336-14
0.308

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CC(=O)Nc1ccc(S(=O)(=O)N(C)CCC#N)cc1

MAR-TRE-a3327163-57
0.305

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1

DRR-IMP-dff87f5e-7
0.283

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N#CCN1CCN(CC(=O)c2ccc(Br)cc2)CC1

MAR-TRE-0fda4e82-39
0.271

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N#CCSCC(=O)Nc1ccc(Br)cc1

MAR-TRE-14ce9fd6-68
0.259

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O=C(NCc1ccc(S(=O)(=O)CCO)cc1)c1cncnc1

MAR-TRE-8190bb11-50
0.254

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CCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1

MAT-POS-b5746674-60
0.243

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N#CCNS(=O)(=O)c1ccc(Cl)cc1

MAR-TRE-1c920f6f-71
0.241

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CC(=O)Nc1ccc(NCCC#N)cc1

MAR-TRE-6c5ef77a-62
0.236

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COc1ccc(S(=O)(=O)NCC#N)cc1

MAR-TRE-0fda4e82-41
0.236

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N#CCCn1c(=O)n(CCC#N)c2ccccc21

MAR-TRE-a3327163-52
0.231

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N#CCS(N)(=O)=O

SAD-SAT-edc8a235-9
0.231

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N#CCCn1c(=O)n(CCC#N)c(=O)n(CCC#N)c1=O

MAR-TRE-6c5ef77a-6
0.227

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N#CCNC1CC(=O)N(c2ccc(Br)cc2)C1=O

MAR-TRE-0fda4e82-83
0.227

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CN(CCC#N)CC(=O)Nc1ccc(S(N)(=O)=O)cc1

MAR-TRE-a3327163-68
0.224

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N#Cc1cccnc1SCC(=O)Nc1ccc(Br)cc1

MAR-TRE-1c920f6f-47
0.222

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N#CCC(=O)NS(=O)(=O)c1ccc(Cl)cc1

MAR-TRE-0fda4e82-48
0.220

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Cc1ccc(S(=O)(=O)NC(=O)CC#N)cc1

MAR-TRE-14ce9fd6-26
0.220

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CC(=O)NCc1ccc(S(N)(=O)=O)cc1

AAR-POS-0daf6b7e-45
0.218

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CCOC(=O)C(C#N)C(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1

MAR-TRE-1c920f6f-98
0.208

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COc1ccc(OCCC#N)cc1

MAR-TRE-6c5ef77a-65
0.208

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N#CCN(CC#N)S(=O)(=O)Cc1ccc(Cl)cc1

MAR-TRE-1c920f6f-28
0.207

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N#CCCCN1C(=O)C(=O)c2ccccc21

MAR-TRE-0fda4e82-26
0.206

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N#Cc1ccc(S(=O)(=O)NC(=O)c2cncnc2)cc1Br

MAR-TRE-92684b97-60
0.206

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C#CCN(CC#N)S(=O)(=O)c1ccccc1

MAK-UNK-be3f299e-4
0.203

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O=C1C(=O)N(Cc2ccc(Br)cc2)c2ccccc21

LOR-NEU-c8f11034-5
0.203

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O=C(Cn1ccn(CC(=O)c2ccc(Br)cc2)c1=[Au+]Cl)c1ccc(Br)cc1

MAR-TRE-d3c2bf0e-79
0.200

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CS(=O)(=O)CC#N

MAK-UNK-95198336-15
0.200

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CC(C)[C@@H](C#N)NS(=O)(=O)c1ccc(CF)cc1

VIJ-CYC-1a381570-12
0.197

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.196

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N#CC(NC(=O)c1cncnc1)c1ccc(Br)cc1

MAR-TRE-92684b97-63
0.194

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N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

DRR-IMP-dff87f5e-9
0.194

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N#CCNC(=O)c1ccccc1S(N)(=O)=O

WIL-NOV-649f4ed0-4
0.194

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CCOc1ccc(C(=O)CC#N)cc1

MAR-TRE-0fda4e82-97
0.193

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N#CCC(=O)c1ccc(N)cc1

MAR-TRE-1c920f6f-89
0.192

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CCS(=O)(=O)c1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-8190bb11-13
0.191

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N#CCCn1nc(-c2ccccc2)cc1O

MAR-TRE-1c920f6f-73
0.190

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CC(C)(C)c1cc(CCCC#N)cc(C(C)(C)C)c1O

MAR-TRE-14ce9fd6-74
0.190

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N#CCc1cccc(S(=O)(=O)/C=C/c2cccnc2)c1

AGN-NEW-891393a6-9
0.187

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NS(=O)(=O)c1ccc(CNC(=O)CCl)cc1

SAD-SAT-65574d3f-2
0.186

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NS(=O)(=O)c1ccc(CNC(=O)CCl)cc1

MAR-TRE-6a44bbf2-73
0.186

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O=C(NS(=O)(=O)c1ccc(Br)c(C(=O)O)c1)c1cncnc1

MAR-TRE-4f781e27-87
0.186

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Cc1cc(S(=O)(=O)NC(=O)c2cncnc2)ccc1C#N

MAR-TRE-92684b97-59
0.186

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O=C(NS(=O)(=O)c1ccc(CO)c(Br)c1)c1cncnc1

MAR-TRE-4f781e27-62
0.186

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N#CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-10dfa458-46
0.185

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N#Cc1cc(S(=O)(=O)NC(=O)c2cncnc2)ccc1F

MAR-TRE-8190bb11-1
0.183

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N#Cc1ccc(S(=O)(=O)NC(=O)c2cncnc2)cc1Cl

MAR-TRE-8190bb11-60
0.183

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N#Cc1cccc(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-92684b97-9
0.183

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N#Cc1ccc(CCCNC(=O)CC(O)O)cc1

NEL-UNI-1464a899-3
0.182

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N#CCN(CC#N)C(=O)CSc1ccccc1

MAR-TRE-14ce9fd6-17
0.180

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CC(C)(C)c1ccc(S(=O)(=O)CCNC(=O)C2CCN(C(=O)CCl)CC2)cc1

SAD-SAT-29425be4-6
0.179

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COCCNc1oc(COc2ccc(Br)cc2)nc1C#N

MAR-TRE-a3327163-26
0.179

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CCNc1ccc(C#N)c2ccc(S(N)(=O)=O)cc12

PET-SGC-6062269a-1
0.179

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O=C1C(=O)N(Cc2ccc(Br)cc2)c2c(Br)cccc21

LOR-NEU-c8f11034-2
0.179

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N#CCCCOC(=O)c1cccc2c1NC(=O)C2=O

LOR-NOR-30067bb9-16
0.178

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NCCN1CCCc2ccc(S(N)(=O)=O)cc21

MAK-UNK-0b1cbb06-3
0.176

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COc1ccc(-c2cc(O)n(CCC#N)n2)cc1

MAR-TRE-a3327163-63
0.176

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N#CCCCn1cnc2ccccc2c1=O

MAR-TRE-0fda4e82-58
0.176

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O=C(NS(=O)(=O)c1cc(Br)c(Cl)c(C(=O)O)c1)c1cncnc1

MAR-TRE-8190bb11-3
0.176

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N#CCN(c1c[nH]nc1CCl)S(=O)(=O)c1ccc2ccccc2c1

MAR-TRE-423310b6-52
0.175

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N#CCC(=O)c1ccc2c(c1)OCCO2

MAR-TRE-a3327163-77
0.175

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N#CCCSCc1ccc(C(=O)O)o1

MAR-TRE-1c920f6f-55
0.175

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O=C(O)c1cc(Br)cc(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-4f781e27-46
0.174

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CSc1nc2ccccc2n1CCCC#N

MAR-TRE-a3327163-51
0.174

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N#Cc1ccc(CSc2nc3ccc(Br)cc3[nH]2)cc1

MAR-TRE-14ce9fd6-38
0.173

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O=C(O)CCc1cccc(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-9d18ae8c-47
0.173

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COc1ccc(C(=O)NCC#N)cc1

MAR-TRE-0fda4e82-74
0.172

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CC(=O)NCc1ccc(S(=O)(=O)NC(=O)CCl)cc1

MAR-TRE-6a44bbf2-5
0.172

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N#CCSc1nc(S(=O)(=O)c2ccccc2)c(Cl)s1

MAR-TRE-1c920f6f-2
0.171

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Cc1cc(=O)oc2cc(OCCC#N)ccc12

MAR-TRE-1c920f6f-50
0.171

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N#Cc1ncn(CC(=O)Nc2ccc(Br)cc2Cl)n1

MAT-POS-e10a589d-4
0.171

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N#Cc1cccnc1SCC(=O)Nc1ccc(Br)cc1F

MAR-TRE-1c920f6f-49
0.171

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CCN(CC)c1ccc(S(N)(=O)=O)cc1

LIZ-THE-57c545eb-1
0.170

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N#CCCn1c(CC(N)=O)nc2ccccc21

MAR-TRE-a3327163-28
0.169

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N#Cc1ccc(S(=O)(=O)CCn2c(C(F)(F)F)ccc(C(N)=O)c2=O)nc1

UNK-CYC-68f84b31-91
0.169

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O=C(Nc1cccnc1)c1cc(S(=O)(=O)Nc2ccc(Br)cc2)ccc1Cl

MAR-TRE-2fd8122f-85
0.169

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N#Cc1cc(O)cc(COC(=O)c2ccc(S(N)(=O)=O)cc2)c1

ANG-FNM-4baa7e20-1
0.167

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NS(=O)(=O)c1ccc(-c2ccncc2)cc1

WAR-XCH-b72a1bbc-2
0.167

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O=S(=O)(O)c1ccc2cc(S(=O)(=O)O)ccc2c1

MAR-UCB-195bc32d-36
0.167

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N#CC1(c2ccc(S(=O)(=O)NCCOc3c[nH]nc3C(F)(F)F)cc2)CC1

VIJ-CYC-1a381570-9
0.167

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Nc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)CCC3)cn1

MAR-TRE-04c86cea-38
0.167

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1ccc(Br)cc1

NIC-BIO-a68395b7-5
0.167

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N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-7
0.167

View
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCl)CC1

AAR-POS-d2a4d1df-37
0.167

View
CS(=O)(=O)C1CC(C#N)C1

MAK-UNK-95198336-12
0.167

View
O=C(C1C=C(NOO)C=CC1)S(=O)(=O)CCCC1=C(O)OCC=C1

WIL-LEE-364b6ea8-22
0.165

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Cc1ccc2nsnc2c1S(=O)(=O)Nc1ccc(Br)cc1

MAT-POS-b5746674-40
0.164

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CC1=CC=C1c1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

BAP-BUY-55f8bcae-1
0.164

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CC(C)CCN1C(=O)C(=O)c2cc(Br)ccc21

LOR-NOR-c954e7ad-3
0.164

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N#CCCCOc1ccc2c(c1)OCO2

MAR-TRE-6c5ef77a-13
0.164

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1

JAY-UNK-11f5bdbd-1
0.164

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N#CCCCn1c(=O)oc2ccccc21

MAR-TRE-0fda4e82-49
0.164

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N#CCN1C(=O)c2ccccc2S1(=O)=O

MAR-TRE-1c920f6f-48
0.164

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sat, 25 Jul 2020 14:19:17 +0000