MMsINC Database Search


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MMsINC code: MMs01275968

Type: Neutral
Formula: C₁₃H₈Cl₂N₂O₂S₂

SMILES:

Clc1cc(SC#N)ccc1NS(=O)(=O)c1ccc(Cl)cc1

InChI:

InChI=1/C13H8Cl2N2O2S2/c14-9-1-4-11(5-2-9)21(18,19)17-13-6-3-10(20-8-16)7-12(13)15/h1-7,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7247 kcal/mol

Physical Properties
Molecular Weight: 359.257 g/mol	logS: -5.97003	SlogP: 4.36738	Reactive groups: 0

Topological Properties
Globularity: 0.230001	Sterimol/B1: 3.90648	Sterimol/B2: 4.56532	Sterimol/B3: 4.91002
Sterimol/B4: 5.93582	Sterimol/L: 13.3005

Surface and Volume Properties
Accessible surface: 524.69	Positive charged surface: 161.742	Negative charged surface: 362.949	Volume: 279.25
Hydrophobic surface: 371.423	Hydrophilic surface: 153.267

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.