MMsINC Database Search


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MMsINC code: MMs02104860

Type: Neutral
Formula: C₁₃H₉ClN₂S₂

SMILES:

Clc1nc(SCc2ccccc2)nc2c1scc2

InChI:

InChI=1/C13H9ClN2S2/c14-12-11-10(6-7-17-11)15-13(16-12)18-8-9-4-2-1-3-5-9/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5658 kcal/mol

Physical Properties
Molecular Weight: 292.814 g/mol	logS: -6.19356	SlogP: 4.9034	Reactive groups: 0

Topological Properties
Globularity: 0.0583836	Sterimol/B1: 3.45348	Sterimol/B2: 3.61704	Sterimol/B3: 3.62014
Sterimol/B4: 5.78671	Sterimol/L: 16.3975

Surface and Volume Properties
Accessible surface: 498.562	Positive charged surface: 206.78	Negative charged surface: 291.782	Volume: 253
Hydrophobic surface: 414.369	Hydrophilic surface: 84.193

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.