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MMsINC code: MMs00705129

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₂S

SMILES:

Clc1cc(N2C(=O)c3c4CCCc4sc3N(CC(C)=C)C2=O)ccc1

InChI:

InChI=1/C19H17ClN2O2S/c1-11(2)10-21-18-16(14-7-4-8-15(14)25-18)17(23)22(19(21)24)13-6-3-5-12(20)9-13/h3,5-6,9H,1,4,7-8,10H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9664 kcal/mol

Physical Properties
Molecular Weight: 372.876 g/mol	logS: -5.33585	SlogP: 5.05304	Reactive groups: 0

Topological Properties
Globularity: 0.116943	Sterimol/B1: 2.49251	Sterimol/B2: 4.2	Sterimol/B3: 4.33653
Sterimol/B4: 8.88329	Sterimol/L: 14.6395

Surface and Volume Properties
Accessible surface: 593.205	Positive charged surface: 331.027	Negative charged surface: 262.178	Volume: 333.625
Hydrophobic surface: 504.424	Hydrophilic surface: 88.781

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.