MMsINC Database Search


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MMsINC code: MMs02741354

Type: Neutral
Formula: C₁₉H₁₆ClNO₂S

SMILES:

Clc1ccc(cc1)C(=O)CSc1cc(nc2c1cc(OC)cc2)C

InChI:

InChI=1/C19H16ClNO2S/c1-12-9-19(16-10-15(23-2)7-8-17(16)21-12)24-11-18(22)13-3-5-14(20)6-4-13/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7324 kcal/mol

Physical Properties
Molecular Weight: 357.861 g/mol	logS: -6.19213	SlogP: 5.18022	Reactive groups: 0

Topological Properties
Globularity: 0.00599634	Sterimol/B1: 2.17562	Sterimol/B2: 2.37597	Sterimol/B3: 2.51202
Sterimol/B4: 8.93893	Sterimol/L: 18.9624

Surface and Volume Properties
Accessible surface: 600.631	Positive charged surface: 317.113	Negative charged surface: 277.925	Volume: 328
Hydrophobic surface: 515.082	Hydrophilic surface: 85.549

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.