Molecule Details

ABI-SAT-a53b70f8-4 View Submission
CS(=O)(=O)c1cnc(CC(F)(F)CCc2cncc(C#N)c2)[nH]1
Molecular Properties
SMILES:
CS(=O)(=O)c1cnc(CC(F)(F)CCc2cncc(C#N)c2)[nH]1
MW: 340.08
Fraction sp3: 0.36
HBA: 5
HBD: 1
Rotatable Bonds: 6
TPSA: 99.5
cLogP: 1.89
Covalent Warhead: ✗
Covalent Fragment: ✗

N#Cc1cncc(C(=O)CS(=O)(=O)Cc2ncc(C(F)(F)F)[nH]2)c1

ABI-SAT-a53b70f8-3
0.315

View
Cc1ccncc1NC(=O)Cc1cncc(C#N)c1

TRY-UNI-2eddb1ff-1
0.264

View
N#Cc1cncc(CC(=O)Nc2cccnc2)c1

DAR-DIA-23aa0b97-17
0.258

View
CS(=O)(=O)NCc1cc(C#N)cnc1N

MAR-UNI-9d4da90d-2
0.241

View
N#Cc1cncc(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-a9136c7b-39
0.239

View
CS(=O)(=O)c1ccncc1NC(=O)Cc1cccc(C#N)c1

SAD-SAT-24589cd1-3
0.237

View
N#Cc1cncc(-c2ccc3c(c2)C(=O)C(=O)N3)c1

NAU-LAT-b0463c38-7
0.233

View
N#Cc1cncc(NC(=O)Cc2cncc(N)c2)c1

DAR-DIA-23aa0b97-7
0.231

View
CCNc1ncc(C#N)cc1CCNS(C)(=O)=O

PET-SGC-90aed325-1
0.230

View
CCNc1ncc(C#N)cc1CCNS(C)(=O)=O

BEN-DND-362d364a-6
0.230

View
Cc1nc(CS(=O)(=O)CC(=O)c2cncc(C#N)c2C)[nH]c1C(F)(F)F

ABI-SAT-a53b70f8-5
0.228

View
N#Cc1cncc(NC(=O)Cc2cccnc2)c1

DAR-DIA-23aa0b97-6
0.220

View
N#Cc1cncc(C(=O)N2CCCC(c3ncc(C(F)(F)F)[nH]3)C2)c1

ABI-SAT-a53b70f8-1
0.217

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCCc1cccc(F)c1)c1cncc(C#N)c1

LON-WEI-babf2c61-7
0.217

View
CCNc1ncc(C#N)cc1CNS(=O)(=O)c1ccc(F)cc1

GAB-REV-df64cf17-9
0.216

View
N#Cc1cncc(NC(=O)Cc2c[nH]c3ncccc23)c1

DAR-DIA-23aa0b97-2
0.216

View
CCC(NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)c1ccc(C#N)cn1

MAK-UNK-148caf23-6
0.213

View
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCCc1cccc(F)c1)c1cncc(C#N)c1

LON-WEI-babf2c61-14
0.213

View
CS(=O)(=O)c1ccc(C(F)(F)F)c(C#N)n1

ABI-SAT-ddc50085-4
0.212

View
C=CC(=O)N[C@@H](C(=O)Nc1cc(C#N)cnc1NCC)c1cncc(N)c1

SID-ELM-433ea7f3-1
0.211

View
N#Cc1cncc(NC(=O)Nc2cncc(N)c2)c1

DAR-DIA-23aa0b97-9
0.209

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cncc(C#N)c1

LON-WEI-babf2c61-3
0.208

View
Cc1ccncc1NC(=O)Nc1cc(C#N)cnc1CCNS(C)(=O)=O

TRY-UNI-1fd04853-3
0.208

View
N#Cc1cccc(CN2C(=O)C(=O)c3cc(-c4cncc(C#N)c4)ccc32)c1

NAU-LAT-b0463c38-8
0.208

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cncc(CNc3ccc(C#N)cn3)c2)c1

MAK-UNK-148caf23-16
0.207

View
N#Cc1cncc(NC(=O)Cc2cnccn2)c1

BEN-DND-61647d40-21
0.207

View
CCNc1ncc(C#N)cc1N(C)c1ccc(S(N)(=O)=O)cc1

GAB-REV-df64cf17-17
0.206

View
CCCc1ncc(C#N)cc1Cc1ccc2c(c1)C(=O)CC2

MAK-UNK-516d8086-32
0.206

View
CC(=O)NCCc1ccnc2c(CCNS(C)(=O)=O)cc(C#N)cc12

ROB-UNI-b2e39629-10
0.206

View
N#Cc1cncc(-c2ccc3c(c2)C(=O)C(=O)N3Cc2ncon2)c1

NAU-LAT-b0463c38-6
0.206

View
N#Cc1ccc2[nH]c(S(N)(=O)=O)cc2c1

JOH-MSK-1fa17de7-1
0.205

View
Cc1c(N)cncc1NC(=O)Cc1cccc(C#N)c1

TRY-UNI-714a760b-19
0.204

View
CS(=O)(=O)c1cc(CNC(=O)c2cncnc2)ccn1

MAR-TRE-be9ff7d2-17
0.202

View
N#Cc1cncc(NC(=O)Cn2c(=O)[nH]c3ccccc32)c1

BEN-DND-61647d40-4
0.200

View
CCNc1ncc(C#N)cc1-c1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-7
0.198

View
N#Cc1ccc(NCc2cncc(NC(=O)Nc3ccccc3)c2)nc1

MAK-UNK-30aad1f1-3
0.198

View
CCNc1ncc(C#N)cc1CC1CCN(C(=O)CCl)CC1

NIR-THE-0d6461ce-6
0.198

View
N#CCCN(Cc1cccnc1)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-17
0.198

View
N#Cc1cncc(Nc2c(Nc3cccnc3)c(=O)c2=O)c1

JAN-UNI-2e92c4b1-1
0.198

View
CNCc1cc(-c2cc(CNc3ccc(C#N)cn3)ccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-22
0.197

View
N#Cc1cncc(NC(=O)Cn2ncc3ccccc32)c1

BEN-DND-61647d40-1
0.196

View
CC(=O)NCCNCc1cc(C#N)cnc1NC1CC1

JAN-GHE-fd8d85a5-11
0.196

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2CNc2ccc(C#N)cn2)c1

MAK-UNK-148caf23-19
0.195

View
CNCc1cc(-c2ccc(CNc3ccc(C#N)cn3)cc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-21
0.195

View
CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.195

View
N#Cc1cncc(NC(=O)Cn2cnc3ccccc32)c1

BEN-DND-61647d40-3
0.194

View
CCNc1ncc(C#N)cc1CNc1ccno1

JAN-UNI-2e92c4b1-4
0.194

View
CCNc1ncc(C#N)cc1NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-4
0.194

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=CCNc2ccc(C#N)cn2)c2cccnc2)c1

MAK-UNK-148caf23-14
0.194

View
CCCc1ncc(C#N)cc1Cc1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-8
0.192

View
N#Cc1cncc(NC(=O)Cn2nnc3ccccc32)c1

BEN-DND-61647d40-2
0.192

View
N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.192

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

UNK-CYC-68f84b31-91
0.192

View
CCn1cc(CCNC(C)=O)c2cc(C#N)cc(CCNS(C)(=O)=O)c21

ROB-UNI-b2e39629-5
0.192

View
CCNc1ncc(C#N)cc1CN1CC2(C1)CN(C(C)=O)C2

JAN-GHE-fd8d85a5-4
0.192

View
CC(C(=O)OC1CCCN(Cc2cccc(C(F)(F)F)c2)C1=O)n1cnc(C#N)n1

UNK-CYC-68f84b31-67
0.192

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

JOH-MEM-4bb7e4cc-1
0.191

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

DUN-NEW-f8ce3686-12
0.191

View
N#Cc1ccnc(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-c317dd82-28
0.191

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

MAT-GIT-deadff56-1
0.191

View
C=CC(=O)N[C@@H](C(=O)Nc1cc(C#N)cnc1NCC)c1cc(N)cnc1F

SID-ELM-433ea7f3-2
0.191

View
CCNc1ncc(C#N)cc1C(=O)NCc1ccc2cn[nH]c2c1

GAB-REV-df64cf17-7
0.191

View
N#Cc1cccc(N(CC2CCCCC2)S(=O)(=O)c2ccccc2F)c1

WAR-XCH-bdd24732-38
0.190

View
CC(NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)Nc1ccc(C#N)cn1

MAK-UNK-148caf23-7
0.190

View
N#Cc1ccc(Nc2cncc(NC(=O)Nc3ccccc3)c2)nc1

MAK-UNK-30aad1f1-16
0.190

View
Cc1ccncc1NC(=O)Nc1cncc(C#N)c1

CHR-SOS-363cfb78-2
0.189

View
C=C(C(=O)Nc1cncc(C#N)c1)c1cccnc1

BEN-DND-61647d40-10
0.189

View
N#Cc1ccc(Cl)c(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-84
0.189

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

MAR-TRE-92684b97-69
0.189

View
N#Cc1cccc(CCc2ccnc(C3CCCN(C(=O)CCl)C3)c2)c1

WAR-XCH-bdd24732-19
0.189

View
N#Cc1cncc(NC(=O)Nc2cccnc2)c1

CHR-SOS-363cfb78-1
0.189

View
Cc1sc2nc(SCc3cccc(C#N)c3)n(C)c(=O)c2c1C

MAR-TRE-14ce9fd6-16
0.189

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cnccc2CNc2ccc(C#N)cn2)c1

MAK-UNK-148caf23-15
0.189

View
C=CC(=O)N[C@@H](C(=O)Nc1cc(C#N)cnc1NCC)c1c(F)[nH]c2ncccc12

SID-ELM-433ea7f3-4
0.189

View
N#Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-12
0.188

View
N#Cc1cncc(NC(=O)Cc2cncc3cnccc23)c1

BEN-DND-61647d40-5
0.188

View
Cc1c(N)cncc1NC(=O)C(C)c1cccc(C#N)c1

TRY-UNI-714a760b-21
0.188

View
CCNc1ncc(C#N)cc1CCc1cccc(C(N)=O)c1

GAB-REV-df64cf17-1
0.188

View
N#Cc1cnc(O)c(NC(=O)Cc2cccnc2)c1

BEN-DND-61647d40-7
0.188

View
Cc1ccncc1C(NS(=O)(=O)CC1CC1)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-5
0.188

View
Cc1ccncc1C(NC(=O)CC1CC1)C(=O)NCc1cccc(C#N)c1

MIC-UNK-2744a8e2-1
0.188

View
CCn1cc(CCNS(C)(=O)=O)c2cc(C#N)cc(CCNS(C)(=O)=O)c21

ROB-UNI-b2e39629-3
0.188

View
CNCc1cc(-c2c(F)cccc2CNc2ccc(C#N)cn2)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-23
0.187

View
CCNc1ncc(C#N)cc1CCc1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-25
0.187

View
CCNc1ncc(C#N)cc1N(C)Cc1ccc2[nH]ncc2c1

GAB-REV-df64cf17-4
0.187

View
N#Cc1cncc(NC(=O)Cc2cncc3ccncc23)c1

BEN-DND-61647d40-6
0.186

View
CCNc1ncc(C#N)cc1NC1CCN(C(=O)CCl)CC1

NIR-THE-0d6461ce-7
0.186

View
CCNc1ncc(C#N)cc1CC(=O)Nc1cnccc1C

TRY-UNI-1fd04853-1
0.186

View
CCNc1ncc(C#N)cc1CC(=O)Nc1cnccc1C

PET-SGC-175e168c-1
0.186

View
Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.186

View
N#Cc1cccc(NC(=O)Cc2cncc(N)c2)c1

DAR-DIA-23aa0b97-3
0.186

View
CCn1cc(CCNC(C)=O)c2cc(C#N)ccc21

PET-SGC-708ec5d8-1
0.186

View
N#Cc1cccc(CC(=O)Nc2cnccc2C#N)c1

SAD-SAT-24589cd1-5
0.186

View
CC(CNc1ccc(C#N)cn1)Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-9
0.185

View
N#Cc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-UNI-fe744232-3
0.185

View
CS(=O)(=O)c1ccc2cncc(NC(Cc3ccc(Cl)c(Cl)c3)C(F)(F)F)c2c1

BEN-DND-d1eb1f41-14
0.185

View
CC(=O)NCc1c[nH]c2ccc(C#N)cc12

SCO-VAN-260d9628-5
0.185

View
CCNc1ncc(C#N)cc1Oc1ccccc1

LIZ-THE-7023c732-2
0.185

View
CNc1ncc(C#N)cc1Cc1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-1
0.184

View
Cc1ccncc1C(NS(C)(=O)=O)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-4
0.184

View

Discussion:

Contributor: Abintha, SATEC - Sun, 07 Jun 2020 07:28:48 +0000