MMsINC Database Search


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MMsINC code: MMs01808632

Type: Neutral
Formula: C₁₆H₁₅ClN₂OS

SMILES:

Clc1cc2c([nH]cc2CCNC(=O)Cc2sccc2)cc1

InChI:

InChI=1/C16H15ClN2OS/c17-12-3-4-15-14(8-12)11(10-19-15)5-6-18-16(20)9-13-2-1-7-21-13/h1-4,7-8,10,19H,5-6,9H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8718 kcal/mol

Physical Properties
Molecular Weight: 318.828 g/mol	logS: -4.25271	SlogP: 3.78414	Reactive groups: 0

Topological Properties
Globularity: 0.062418	Sterimol/B1: 2.1759	Sterimol/B2: 4.73924	Sterimol/B3: 4.87408
Sterimol/B4: 5.58342	Sterimol/L: 16.4526

Surface and Volume Properties
Accessible surface: 573.187	Positive charged surface: 292.315	Negative charged surface: 276.699	Volume: 292.75
Hydrophobic surface: 481.65	Hydrophilic surface: 91.537

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.