MMsINC Database Search


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MMsINC code: MMs00218204

Type: Neutral
Formula: C₁₉H₁₇ClN₂OS

SMILES:

Clc1ccccc1NC(=O)CSc1nc2c(cc1C)cc(cc2)C

InChI:

InChI=1/C19H17ClN2OS/c1-12-7-8-16-14(9-12)10-13(2)19(22-16)24-11-18(23)21-17-6-4-3-5-15(17)20/h3-10H,11H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4531 kcal/mol

Physical Properties
Molecular Weight: 356.877 g/mol	logS: -6.67119	SlogP: 5.23584	Reactive groups: 0

Topological Properties
Globularity: 0.0117256	Sterimol/B1: 2.61891	Sterimol/B2: 3.23804	Sterimol/B3: 3.35177
Sterimol/B4: 7.44293	Sterimol/L: 19.2326

Surface and Volume Properties
Accessible surface: 624.235	Positive charged surface: 325.509	Negative charged surface: 293.416	Volume: 330.5
Hydrophobic surface: 544.371	Hydrophilic surface: 79.864

Pharmacophoric Properties
Hydrogen bond donors: 1	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.