Molecule Details

BUT-SEX-9e782cc8-2 View Submission
NC1=S(CO)C(O)=S(CO)c2[nH]cnc21
Molecular Properties
SMILES:
NC1=S(CO)C(O)=S(CO)c2[nH]cnc21
MW: 249.02
Fraction sp3: 0.29
HBA: 4
HBD: 5
Rotatable Bonds: 2
TPSA: 115.39
cLogP: -0.7
Covalent Warhead: ✗
Covalent Fragment: ✗

hyperval_sulfur

non_ring_CH2O_acetal

Thiocarbonyl group

Heteroatom-bonded thiocarbonyls

Thiocarbonyls

Filter69_thio_carbonate

Thiocarbonyl_group

OCc1ccncc1-c1nc[nH]c1CCl

MUS-SCH-c2f96c06-14
0.206

View
OCc1ccncc1-c1nc[nH]c1Cc1[nH]cnc1CCl

MUS-SCH-c2f96c06-8
0.188

View
Nc1c(Cl)ccnc1Cc1[nH]cnc1-c1cnccc1CO

MUS-SCH-c2f96c06-9
0.186

View
N=C(S)c1ncc[nH]1

AAR-POS-5507155c-4
0.173

View
C[C@@H](O)Cc1[nH]cnc1-c1cnccc1CO

MUS-SCH-c2f96c06-12
0.171

View
OCc1ccncc1-c1nc[nH]c1Cc1cnc[nH]1

MUS-SCH-c2f96c06-13
0.169

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O=C(Cc1c[nH]c2ncccc12)NCc1cccc(Cl)c1

TRY-UNI-1fd04853-5
0.169

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O=C(CSc1nc(O)c2nc[nH]c2n1)NC1CCCCC1

MAR-TRE-f5c2d31c-93
0.167

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O=C(COC(=O)C1(c2ccccc2)CCC1)c1c[nH]c2ccccc12

RED-RED-10c9212c-9
0.167

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OCc1ccncc1-c1nc[nH]c1C[C@H](O)CCl

MUS-SCH-c2f96c06-6
0.167

View
OCc1ccncc1-c1nc[nH]c1Cc1cc(Cl)ccn1

MUS-SCH-c2f96c06-5
0.165

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NC(Cc1c[nH]c2ncccc12)C(=O)O

MAR-UCB-195bc32d-13
0.164

View
COC(=O)C(CO)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-57
0.159

View
Cn1c(O)c(CCC(N)=O)c2ccccc21

SAN-PRS-3c4a6997-12
0.157

View
Cc1[nH]cnc1Cc1nc(O)sc1CCl

MAR-TRE-aca67d11-92
0.157

View
OCc1ccncc1-c1nc[nH]c1CCc1nc[nH]c1Cl

MUS-SCH-c2f96c06-11
0.157

View
O=C(CCc1cc(=O)[nH]c2ccccc12)Nc1ncnc2[nH]cnc12

VLA-UCB-38f570bb-1
0.156

View
CC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-79
0.154

View
COc1cc2c(CCNC(C)=O)c[nH]c2cc1O

JOH-MSK-a63bdd1d-1
0.154

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COC(=O)C(Cc1c[nH]cn1)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-99
0.154

View
O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O

MAR-TRE-fffca54f-11
0.154

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O=c1[nH]cnc2c1ncn2C1OC(CO)C(O)C1O

MAR-TRE-ebcc4ad6-4
0.154

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O=C(Cc1c[nH]c2ncccc12)NCc1cc(Cl)ccn1

TRY-UNI-1fd04853-9
0.153

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NC(=O)c1nc(Br)cnc1O

JAS-UND-c13ee042-2
0.153

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O=c1[nH]cnc2c1ncn2C1CCC(CO)O1

MAR-TRE-ebcc4ad6-13
0.152

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COc1c(O)cc2[nH]cc(CCNC(C)=O)c2c1O

JOH-MEM-5e386bbd-8
0.152

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O=c1[nH]cnc2c1ncn2[C@@H]1CC[C@H](CO)O1

MAR-TRE-fffca54f-48
0.152

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O=C(Nc1ccccc1)Nc1c(Cl)ncc2[nH]cnc12

SID-ELM-8b394441-13
0.152

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OCc1ccncc1-c1nc[nH]c1Cc1ncccc1Cl

MUS-SCH-c2f96c06-10
0.151

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N=C(N)Cc1ncncc1N

SUG-SAT-424020ef-2
0.150

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CC(CC(=O)O)NC(=O)Cc1c[nH]c2ncccc12

MAR-TRE-3159af1a-9
0.150

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CCC(C(=O)Cc1c[nH]c2ncccc12)C(O)N(C)C

MAK-UNK-b1917cc8-5
0.150

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Nc1nc[nH]c(=O)c1CCN1CCCOCC1

MAK-UNK-9955b1f3-16
0.150

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CC(O)(CNC(=O)c1c[nH]c2ncccc12)C(=O)O

MAR-TRE-3159af1a-58
0.150

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O=C1Nc2ccc(Cl)cc2C1(O)Cc1n[nH]c(=O)c2ccccc12

UNK-UNK-2ede4078-33
0.149

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O=CCc1c[nH]c2ccc(O)cc12

JOH-MEM-5e386bbd-7
0.149

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CS(=O)(=O)NCCC(C(=O)Cc1c[nH]c2ncccc12)C1CCCCC1

ZAC-WAB-2baeb60f-1
0.149

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CS(=O)(=O)NCCC(C(=O)Cc1c[nH]c2ncccc12)C1CCCCC1

ZAC-WAB-d55a3c2e-1
0.149

View
CCC(CC)(CC(=O)O)NC(=O)Cc1c[nH]c2ncccc12

MAR-TRE-3159af1a-8
0.148

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O=C(Cc1c[nH]c2ncccc12)NCc1ccc(Cl)cc1

TRY-UNI-1fd04853-7
0.148

View
O=C(NCC(=O)c1c[nH]c2ccccc12)c1cncnc1

MAR-TRE-4f781e27-96
0.148

View
O=C(Nc1ccccc1)Nc1c(F)ncc2[nH]ccc12

SID-ELM-b654bfa2-17
0.148

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CC(=O)N(CC(=O)O)c1cncnc1

MAR-TRE-85681e92-77
0.148

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N#CC(N)C(C#N)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-70
0.147

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NCC1(CC(=O)NCC(=O)Nc2cccnc2)CCCCC1

MAR-TRE-04c86cea-81
0.146

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O=C(Cc1cccc(Cl)c1)Nc1c[nH]c(=O)c2ccccc12

MAT-POS-bb423b95-6
0.146

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O=C(Cc1cccc(Cl)c1)Nc1c[nH]c(=O)c2ccccc12

JOH-UNI-6fede743-3
0.146

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O=C(Cc1cccc(Cl)c1)Nc1c[nH]c(=O)c2ccccc12

JIN-POS-6dc588a4-19
0.146

View
NC1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

NIC-BIO-25446079-2
0.146

View
O=C(Nc1cccc2ncccc12)c1c[nH]c2ncncc12

COM-UCB-8c7d23dc-8
0.146

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Cc1nc(CCl)c(Cc2[nH]cnc2-c2cnccc2CO)[nH]1

MUS-SCH-c2f96c06-7
0.146

View
CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(CO)C1

NIC-BIO-ec630548-1
0.146

View
NC(CO)Cc1c[nH]c2ccccc12

MAR-UCB-195bc32d-18
0.145

View
O=C(O)C(Cc1c[nH]cn1)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-63
0.145

View
O=C(NCC1CNCC1O)c1c[nH]c2ncccc12

MAR-TRE-3159af1a-72
0.145

View
CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(C(=O)O)C1

NIC-BIO-ec630548-2
0.144

View
N#Cc1ccc(CNC(=O)Cc2c[nH]c3ncccc23)cc1

TRY-UNI-1fd04853-8
0.143

View
CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(C(N)=O)C1

NIC-BIO-ec630548-4
0.143

View
O=C(Cc1c[nH]c2ncccc12)Nc1cccc(Cl)c1

DAR-DIA-23aa0b97-12
0.143

View
C=CC(=O)NCCc1c[nH]c2c(NCc3ccc4[nH]cnc4c3)cc(F)cc12

ANT-OPE-b90194ad-1
0.143

View
FC(F)(F)c1ccc(Cc2c[nH]c3ncccc23)cc1

JON-UNI-57097b3f-2
0.143

View
CC(O)C(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-49
0.143

View
O=C(CC1CCCCC1)Nc1c(F)ncc2[nH]ccc12

SID-ELM-b654bfa2-11
0.143

View
O=C(O)CC1COCCN1C(=O)Cc1c[nH]c2ncccc12

MAR-TRE-3159af1a-66
0.141

View
O=C(Cc1c[nH]c2ncccc12)NCc1ccc(Cl)cn1

TRY-UNI-1fd04853-11
0.141

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3c[nH]cn3)s2)CC1

NIM-UNI-05f93fcc-17
0.141

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O=C(CC1CCCCC1)Nc1c(Cl)ncc2[nH]cnc12

SID-ELM-8b394441-24
0.141

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CC(C)CC(Nc1cnc(CCl)[nH]1)C(=O)NC(C)C(=O)O

MAR-TRE-87acfbcc-25
0.141

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N=C(N)SCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-8
0.141

View
CNC(=S)NCCCCc1c[nH]cn1

KEI-TRE-6cfd789b-4
0.141

View
Nc1n[nH]c2cc(O)nc(O)c12

LON-WEI-4d77710c-62
0.141

View
Nc1n[nH]c2cc(O)nc(O)c12

LON-WEI-5e7d1b3e-62
0.141

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OCc1cncnc1

JOH-IMS-4b4cc7e6-2
0.140

View
CCN1C[C@H](C(=O)Nc2ccc(N)nc2)CC1=O

MAR-TRE-7f7bb9f0-86
0.139

View
O=C(O)CC(=O)NCCc1c[nH]c2ccc(F)cc12

MAK-UNK-be5ffcbc-8
0.139

View
O=C(Cc1c[nH]c2ncccc12)Nc1cccnc1

KAL-WAB-eb347ebe-1
0.139

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N=C(N)NCCCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-59
0.139

View
CC(Cl)C(=O)Nc1ncnc2[nH]cnc12

MAK-UNK-f983951f-10
0.139

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NS(=O)(=O)c1ccc2c(c1)N(C(=O)Cc1c[nH]c3ncccc13)CCCC2

TAM-UNI-c140e31a-17
0.139

View
NCC(c1c[nH]c2ccccc12)C(CN)c1c[nH]c2ccccc12

BUT-SEX-9e782cc8-1
0.138

View
O=C(Nc1ncnn1C1CC1)c1cccc2[nH]ccc12

NAU-LAT-356bd3c2-8
0.138

View
O=C(Cc1c[nH]c2ncccc12)N1CCN2CCC2C1

SAD-SAT-f25ee457-5
0.138

View
CC1CN(C)CCN1C(=O)Cc1c[nH]c2ncccc12

NIC-BIO-29f4a211-1
0.138

View
Nc1ccccc1C(=O)/C=C/c1cnc2ccccc2n1

DRV-DNY-ae159ed1-20
0.138

View
Nc1ccc(O)c(NC(=O)c2conc2CCl)c1

MAR-TRE-a78003aa-84
0.138

View
O=C(Nc1ccccc1)Nc1c(F)ncc2[nH]cnc12

SID-ELM-b654bfa2-19
0.138

View
CC(=O)NCCc1c[nH]c2c(OCc3ccc4nc[nH]c4c3)cc(F)cc12

GAB-REV-4a4e2ff3-2
0.137

View
N=C(S)c1ncccn1

AAR-POS-5507155c-3
0.137

View
Cn1c(O)c(CNC(N)=O)c2ccccc21

SAN-PRS-3c4a6997-10
0.137

View
O=C(Oc1cncc(Br)c1)c1ccccn1

MAR-LAB-ca4662a6-10
0.137

View
CC(=O)N[C@@H](Cc1c[nH]c2ncccc12)C(=O)NCc1cccc(Cl)c1

NIC-BIO-3276ca7f-6
0.137

View
O=C(Cc1c[nH]c2ncccc12)NCC1(C(=O)O)CCCCC1

MAR-TRE-3159af1a-41
0.136

View
O=C(Cc1c[nH]c2ncccc12)NC1(C(=O)O)CCOC1

MAR-TRE-3159af1a-76
0.136

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N#Cc1cccc(CNC(=O)Cc2c[nH]c3ncccc23)c1

TRY-UNI-1fd04853-6
0.136

View
N#Cc1ccc(CNC(=O)Cc2c[nH]c3ncccc23)nc1

TRY-UNI-1fd04853-12
0.136

View
O=C(O)CNC(=O)CNc1cncnc1

MAR-TRE-85681e92-61
0.136

View
NC1(C(=O)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)CC1

MAR-TRE-3159af1a-65
0.136

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CNc1c[nH]c2c(Oc3cc(C)c(Br)cn3)c(Cl)c(F)cc12

BEN-VAN-d8fd1356-12
0.136

View
Nc1cccc(C23CC(c4ccccc42)N(C(=O)CCl)C3)c1

MAK-UNK-ec98eaf6-39
0.136

View
CNC(=O)CCN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

ALP-POS-c3a90b22-6
0.136

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Discussion:

Contributor: Buty Y., S. Exan - Wed, 20 Apr 2022 07:45:38 +0000