MMsINC Database Search


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MMsINC code: MMs00983466

Type: Neutral
Formula: C₁₉H₁₄ClNO₂S

SMILES:

Clc1ccccc1CNC(=O)c1sc-2c(c1)COc1c-2cccc1

InChI:

InChI=1/C19H14ClNO2S/c20-15-7-3-1-5-12(15)10-21-19(22)17-9-13-11-23-16-8-4-2-6-14(16)18(13)24-17/h1-9H,10-11H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2606 kcal/mol

Physical Properties
Molecular Weight: 355.845 g/mol	logS: -6.40783	SlogP: 5.4237	Reactive groups: 0

Topological Properties
Globularity: 0.0405398	Sterimol/B1: 2.43548	Sterimol/B2: 4.07642	Sterimol/B3: 5.85189
Sterimol/B4: 6.05257	Sterimol/L: 16.7906

Surface and Volume Properties
Accessible surface: 589.434	Positive charged surface: 287.81	Negative charged surface: 301.623	Volume: 315
Hydrophobic surface: 518.17	Hydrophilic surface: 71.264

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.