Molecule Details

MAT-POS-b5746674-40 View Submission
Cc1ccc2nsnc2c1S(=O)(=O)Nc1ccc(Br)cc1
Molecular Properties
SMILES:
Cc1ccc2nsnc2c1S(=O)(=O)Nc1ccc(Br)cc1
MW: 382.94
Fraction sp3: 0.08
HBA: 5
HBD: 1
Rotatable Bonds: 3
TPSA: 71.95
cLogP: 3.56
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-4472905788
MolPort: MolPort-001-942-681

Filter9_metal

aryl bromide

Dye 22

Hetero_hetero

diazox_sulfon_A(36)

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

MAR-TRE-2fd8122f-85
0.234

View
Cc1cc(NS(=O)(=O)c2cc(-c3ccn[nH]3)sc2C)ccc1Br

MAT-POS-b5746674-41
0.233

View
O=C(NS(=O)(=O)c1cccc2nsnc12)c1cncnc1

MAR-TRE-66ac689e-44
0.227

View
Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)Nc1cccnc1

MAR-TRE-2fd8122f-84
0.216

View
CN(CC(=O)NCc1cccs1)S(=O)(=O)c1cccc2nsnc12

MAT-POS-b5746674-84
0.202

View
Cc1ccc2nc(-c3ccc(N)cc3)sc2c1S(=O)(=O)O

AAR-POS-dddeddbf-1
0.200

View
Cc1nc2ccc(NS(=O)(=O)c3cccc4nonc34)cc2o1

WIL-UNI-2a57d06c-8
0.196

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

AAR-POS-d2a4d1df-15
0.194

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

MAR-TRE-1c920f6f-98
0.191

View
CNS(=O)(=O)c1cc(NC(=O)CCl)ccc1C

MAR-TRE-6a44bbf2-93
0.188

View
Cc1noc2ncc(NS(=O)(=O)c3cnc4onc(C)c4c3)cc12

WIL-UNI-2a57d06c-24
0.186

View
Cc1ccncc1NS(C)(=O)=O

IND-SYN-2c708b29-2
0.183

View
COC1(C(=O)Nc2cncc3cc(NS(C)(=O)=O)ccc23)CCOc2ccc(Cl)cc21

EDG-MED-10fcb19e-2
0.183

View
COc1ccc(NS(=O)(=O)c2c[nH]c3ncccc23)cc1

MAR-TRE-3159af1a-91
0.180

View
CS(=O)(=O)c1ccc(NC(=O)C[C@@H]2CCCN2)cn1

MAR-TRE-67513f76-90
0.180

View
Cc1nn2cc(Br)cnc2c1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-84
0.179

View
CS(=O)(=O)NCCc1ccc2ncsc2c1

ANT-DIA-b7f58f21-7
0.179

View
Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc4ncccc4c3)ccc21

WIL-UNI-d4749f31-27
0.178

View
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C(C)C)cc2)n1

MAR-TRE-f5c2d31c-80
0.178

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

MAT-POS-b5746674-60
0.178

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

MAR-TRE-0fda4e82-83
0.176

View
Cc1ccc(C#N)cc1NS(C)(=O)=O

IND-SYN-2c708b29-5
0.176

View
Cc1ccc(C#N)cc1NS(C)(=O)=O

IND-SYN-aa221fbf-1
0.176

View
C=CC(=O)N(c1ccc(N(C)C)c(C)c1)C(C(=O)Nc1ccc(Br)cc1)c1cccnc1

LON-WEI-b8d98729-14
0.174

View
O=C(Nc1cccnc1)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl

MAR-TRE-2fd8122f-52
0.170

View
Cc1nc2ccc(S(=O)(=O)NC(=O)c3cncnc3)cc2s1

MAR-TRE-8190bb11-94
0.168

View
C=CC(=O)N(c1ccc2ncsc2c1)C(C(=O)Nc1ccc(Br)cc1)c1cccnc1

LON-WEI-b8d98729-9
0.168

View
Cc1nc(C2CCN(C(=O)c3ccc(Br)cc3)CC2)n[nH]1

RED-RED-10c9212c-1
0.167

View
Cc1nc(CN2C(=O)C(=O)c3cc(Br)ccc32)cs1

LOR-NOR-c954e7ad-1
0.167

View
Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccnc3)c2)cc1Cl

MAR-TRE-2fd8122f-70
0.165

View
CS(=O)(=O)Nc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-12
0.165

View
CC(NC(=O)CCl)c1ccc2ccc(NS(C)(=O)=O)cc2c1

TAM-UNI-d1c3dd9f-22
0.165

View
Cc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCOCC1

MAR-TRE-6a44bbf2-83
0.165

View
Cc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCOCC1

AHN-SAT-de2502ba-13
0.165

View
O=C(Br)C(=O)C(Nc1ccccc1)C(O)(O)c1ccc(Br)cc1

GGM-FNM-12cd6902-2
0.165

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

MAR-TRE-14ce9fd6-68
0.165

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

MAR-TRE-1c920f6f-80
0.164

View
CCOc1ccc(N(CC(=O)Nc2ccc(C)c(C)c2)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1

MAR-LAB-ff9967db-25
0.164

View
Cc1cc(C)n2ncc(C(=O)Nc3ccc4ncsc4c3)c2n1

WIL-UNI-2a57d06c-29
0.163

View
Cc1nn(-c2ccc(NC(=O)[C@@H]3CCC(=O)N3)cn2)c(C)c1Cl

MAR-TRE-9c797165-79
0.163

View
COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1

MAR-TRE-b77b7921-57
0.162

View
Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cccnc2)ccc1C

KEI-TRE-d5e2018a-86
0.162

View
Cc1cccc(Nc2ccc(C(=O)CCl)cc2NS(C)(=O)=O)c1

NAU-LAT-f723e322-3
0.161

View
Cc1cc(Br)cnc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-4f781e27-95
0.161

View
Cc1ccncc1NC(=O)CCNc1ccc(S(N)(=O)=O)cc1

GAB-REV-70cc3ca5-3
0.160

View
Cc1cc(-c2cc(S(=O)(=O)Nc3ccc(F)c(F)c3)c(C)o2)[nH]n1

MAT-POS-b5746674-39
0.160

View
CS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN2)cn1

MAR-TRE-67513f76-96
0.159

View
Cc1ccc(C(=O)O)cc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-92684b97-40
0.159

View
Cc1cc([C@H](C)CNCCCO)ccc1CS(N)(=O)=O

JOH-IMS-54aa76a2-5
0.157

View
C[C@@](N)(C(=O)Nc1cnc2c(c1)C[C@@H](N)CC2)c1ccc(Br)cc1

MAR-TRE-3e4e6814-68
0.157

View
Cc1ccc(NC(=O)Nc2cn[nH]c2)cc1C

CAS-DEP-751a2458-5
0.157

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

DRR-IMP-dff87f5e-7
0.157

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

LOR-NEU-c8f11034-5
0.157

View
CC(C)(CN)C(=O)Nc1ccc(S(C)(=O)=O)nc1

MAR-TRE-9c797165-68
0.157

View
C=CC(=O)N(c1ccc(C2(C)CC2)cc1)C(C(=O)Nc1ccc(Br)cc1)c1cccnc1

LON-WEI-d1c9908a-11
0.156

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccc(C)cc5)CC4)cc3o2)c(Br)c1

DRA-CSI-3ab97369-6
0.156

View
COc1ccc(Br)cc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-8190bb11-78
0.156

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccc(Br)cc5)CC4)cc3o2)cc1

DRA-CSI-0a78d9ba-2
0.155

View
O=C(C(Br)Br)C(Nc1ccccc1)C(O)c1ccc(Br)cc1

GGM-FNM-12cd6902-1
0.155

View
Cc1ccc(OCC(=O)Nc2ncc(Cc3ccc(Br)cc3)s2)cc1

MAT-POS-b5746674-72
0.155

View
NNNS(=O)(=O)c1cccc(C(=O)Oc2cncc(Br)c2)c1

JON-UIO-d041ac75-11
0.155

View
C=CC(=O)N(c1ccc(C(C)(C)CC)cc1)C(C(=O)Nc1ccc(Br)cc1)c1cccnc1

LON-WEI-b8d98729-35
0.155

View
O=C(Cc1cc(Cl)cc(NCc2ccc(Br)cc2)c1)Nc1cncc2ccccc12

LON-WEI-9739a092-7
0.155

View
COc1ccc(Br)cc1NS(=O)(=O)c1cc(C(=O)Nc2cccnc2)ccc1Cl

MAR-TRE-2fd8122f-40
0.155

View
COC(=O)c1cccc(NS(C)(=O)=O)c1

AAR-POS-0daf6b7e-31
0.154

View
C[C@H]1CC[C@@H](CCC(=O)Nc2ccc(N)nc2)O1

MAR-TRE-67513f76-14
0.154

View
COc1ccc(NS(=O)(=O)c2cn(CC(C)C)c3ncccc23)cc1F

MAR-TRE-3159af1a-57
0.154

View
Cc1cc(O)c2cc(NC(=O)c3cnn4ccc(C)nc34)ccc2n1

WIL-UNI-d4749f31-19
0.154

View
COC(=O)c1cccc(NS(C)(=O)=O)c1

MAK-UNK-6435e6c2-7
0.154

View
Cc1ccc(NS(=O)(=O)c2cccc(C#N)c2)c2[nH]cc(C#N)c12

MAR-TRE-fffca54f-13
0.153

View
Cc1cccc2nc(-c3ccc(O)cc3O)[nH]c12

CAS-DEP-751a2458-1
0.153

View
Cc1ncccc1NC(=O)Nc1ccc(F)cc1

CAS-DEP-751a2458-6
0.153

View
Cn1ccnc1-c1cccc(NS(C)(=O)=O)c1

IND-SYN-a2b2ab0e-4
0.153

View
CC(NC(=O)c1cncnc1)(C(=O)O)c1ccc(Br)cc1

MAR-TRE-4f781e27-78
0.153

View
Cn1ccnc1-c1cccc(NS(C)(=O)=O)c1

IND-SYN-5e5c1c3e-4
0.153

View
COC1(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)cc23)CCOc2ccc(Cl)cc21

EDG-MED-10fcb19e-1
0.153

View
CNS(=O)(=O)c1ccc2c(NC(=O)C3(OC)CCOc4ccc(Cl)cc43)cncc2c1

EDJ-MED-6bf93aa8-1
0.153

View
COC1(C(=O)Nc2c(C)ccnc2N)CCOc2ccc(Cl)cc21

ALP-POS-5de921e7-3
0.152

View
COc1ccc(N(C)S(=O)(=O)c2csc(C(=O)Nc3cccnc3)c2)cc1

MAR-TRE-d0525fbf-55
0.152

View
CS(=O)(=O)c1ccc(NC(=O)CC[C@H]2CCNC2)cn1

MAR-TRE-74c6519b-69
0.152

View
Cc1ccc(Cl)cc1N(C(C)C(=O)Nc1cccnc1)S(C)(=O)=O

KEI-TRE-d5e2018a-76
0.152

View
Cc1cncc(NC(=O)N2CC3(CCNCC3)c3ccc(Br)cc32)c1

SHA-LIV-041af2c0-2
0.151

View
Cc1cc(F)ccc1CS(N)(=O)=O

AAR-POS-0daf6b7e-46
0.151

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

MAR-TRE-1c920f6f-47
0.151

View
Cc1ccncc1Nc1ccc(CCS(N)(=O)=O)c(N)n1

MIH-UNI-3396182e-4
0.151

View
O=S(=O)(NCC(O)c1ccc(F)cc1)c1c[nH]c2nccc(Cl)c12

WIL-UNI-1faa9b10-53
0.150

View
O=S(=O)(COc1cncc(Br)c1)NP

JON-UIO-d041ac75-13
0.150

View
CS(=O)(=O)Nc1ccc2c(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1

EDJ-MED-378a25ea-25
0.150

View
CS(=O)(=O)Nc1ccc2c(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1

EDJ-MED-be9e6f63-3
0.150

View
CS(=O)(=O)Nc1ccc2c(NC(=O)[C@H]3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1

MAT-POS-c7726e07-7
0.150

View
CS(=O)(=O)Nc1ccc2c(NC(=O)[C@@H]3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1

MAT-POS-c7726e07-8
0.150

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2snc3ccccc23)C1

PET-UNK-158bee2a-13
0.150

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3cc(F)ccc23)C1

PET-UNK-03fd2068-4
0.149

View
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)COC3CCN(C(=O)CCl)CC3C)cc2)cc1

DAV-UNK-07f953a2-2
0.149

View
Cc1ccc2cc(-c3n[nH]c4ccc(NS(=O)(=O)c5cccc(F)c5)cc34)[nH]c2c1

VOL-CHA-cc800c76-4
0.149

View
COC1(C(=O)Nc2cncc3cc(F)ccc23)CCOc2ccc(Cl)cc21

ALP-POS-6f6ae286-3
0.149

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CCOc2ccc(Cl)cc21

PET-UNK-5d7c542f-1
0.149

View
O=C(CCNS(=O)(=O)c1ccccc1F)NNc1ccc(F)cc1

WIL-UNI-1faa9b10-19
0.149

View
Cc1ccncc1CN1C(=O)C(=O)c2ccc(Br)cc21

DAR-DIA-53551c05-1
0.149

View
CO[C@@]1(C(=O)Nc2cncc3cc(NS(C)(=O)=O)ccc23)CN(C)S(=O)(=O)c2ccc(Cl)cc21

PET-UNK-6e612674-8
0.149

View

Discussion:

Contributor: Matt Robinson, PostEra - Wed, 22 Jul 2020 02:28:58 +0000