MMsINC Database Search


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MMsINC code: MMs00048239

Type: Neutral
Formula: C₁₁H₉ClN₂O₂S

SMILES:

Clc1ncccc1NS(=O)(=O)c1ccccc1

InChI:

InChI=1/C11H9ClN2O2S/c12-11-10(7-4-8-13-11)14-17(15,16)9-5-2-1-3-6-9/h1-8,14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2654 kcal/mol

Physical Properties
Molecular Weight: 268.724 g/mol	logS: -2.83413	SlogP: 2.5358	Reactive groups: 0

Topological Properties
Globularity: 0.225714	Sterimol/B1: 2.93628	Sterimol/B2: 4.19874	Sterimol/B3: 4.71303
Sterimol/B4: 6.11463	Sterimol/L: 11.3085

Surface and Volume Properties
Accessible surface: 430.652	Positive charged surface: 195.852	Negative charged surface: 234.799	Volume: 220.25
Hydrophobic surface: 336.056	Hydrophilic surface: 94.596

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.