MMsINC Database Search


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MMsINC code: MMs02545628

Type: Neutral
Formula: C₁₂H₇ClN₂S

SMILES:

Clc1ncnc2c1scc2-c1ccccc1

InChI:

InChI=1/C12H7ClN2S/c13-12-11-10(14-7-15-12)9(6-16-11)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)=39.4392 kcal/mol

Physical Properties
Molecular Weight: 246.721 g/mol	logS: -5.2289	SlogP: 4.0117	Reactive groups: 0

Topological Properties
Globularity: 0.0599271	Sterimol/B1: 2.72507	Sterimol/B2: 2.92958	Sterimol/B3: 3.81726
Sterimol/B4: 5.11899	Sterimol/L: 13.6171

Surface and Volume Properties
Accessible surface: 426.66	Positive charged surface: 189.872	Negative charged surface: 236.788	Volume: 213.5
Hydrophobic surface: 358.574	Hydrophilic surface: 68.086

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.