MMsINC Database Search


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MMsINC code: MMs02095426

Type: Neutral
Formula: C₁₃H₉ClN₂S₂

SMILES:

Clc1ncc(cc1)CSc1sc2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7373 kcal/mol

Physical Properties
Molecular Weight: 292.814 g/mol	logS: -5.24844	SlogP: 4.9034	Reactive groups: 0

Topological Properties
Globularity: 0.0412747	Sterimol/B1: 3.31977	Sterimol/B2: 3.47022	Sterimol/B3: 3.76267
Sterimol/B4: 4.57096	Sterimol/L: 17.5711

Surface and Volume Properties
Accessible surface: 502.169	Positive charged surface: 220.262	Negative charged surface: 281.906	Volume: 250.125
Hydrophobic surface: 403.593	Hydrophilic surface: 98.576

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.