MMsINC Database Search


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MMsINC code: MMs02544139

Type: Neutral
Formula: C₁₂H₇ClN₂S

SMILES:

Clc1ncnc2c1sc(c2)-c1ccccc1

InChI:

InChI=1/C12H7ClN2S/c13-12-11-9(14-7-15-12)6-10(16-11)8-4-2-1-3-5-8/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4311 kcal/mol

Physical Properties
Molecular Weight: 246.721 g/mol	logS: -5.1977	SlogP: 4.0117	Reactive groups: 0

Topological Properties
Globularity: 2.59584e-07	Sterimol/B1: 2.18021	Sterimol/B2: 2.18979	Sterimol/B3: 3.60847
Sterimol/B4: 5.00125	Sterimol/L: 13.581

Surface and Volume Properties
Accessible surface: 428.361	Positive charged surface: 185.53	Negative charged surface: 242.831	Volume: 215.125
Hydrophobic surface: 346.494	Hydrophilic surface: 81.867

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.