MMsINC Database Search


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MMsINC code: MMs00097421

Type: Neutral
Formula: C₁₀H₈ClNO₂S₂

SMILES:

Clc1ccc(NS(=O)(=O)c2sccc2)cc1

InChI:

InChI=1/C10H8ClNO2S2/c11-8-3-5-9(6-4-8)12-16(13,14)10-2-1-7-15-10/h1-7,12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.467 kcal/mol

Physical Properties
Molecular Weight: 273.764 g/mol	logS: -3.74602	SlogP: 3.2023	Reactive groups: 0

Topological Properties
Globularity: 0.183442	Sterimol/B1: 2.52111	Sterimol/B2: 3.10446	Sterimol/B3: 4.27585
Sterimol/B4: 6.34369	Sterimol/L: 12.1772

Surface and Volume Properties
Accessible surface: 433.976	Positive charged surface: 163.188	Negative charged surface: 270.789	Volume: 217.875
Hydrophobic surface: 347.943	Hydrophilic surface: 86.033

Pharmacophoric Properties
Hydrogen bond donors: 1	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.