MMsINC Database Search


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MMsINC code: MMs02553832

Type: Neutral
Formula: C₁₃H₉ClN₂O₂S

SMILES:

Clc1ccc(NS(=O)(=O)c2ccccc2C#N)cc1

InChI:

InChI=1/C13H9ClN2O2S/c14-11-5-7-12(8-6-11)16-19(17,18)13-4-2-1-3-10(13)9-15/h1-8,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0489 kcal/mol

Physical Properties
Molecular Weight: 292.746 g/mol	logS: -4.13194	SlogP: 3.01248	Reactive groups: 0

Topological Properties
Globularity: 0.32239	Sterimol/B1: 2.96343	Sterimol/B2: 3.26195	Sterimol/B3: 5.34605
Sterimol/B4: 6.62593	Sterimol/L: 11.7993

Surface and Volume Properties
Accessible surface: 465.387	Positive charged surface: 186.46	Negative charged surface: 278.927	Volume: 244.875
Hydrophobic surface: 339.775	Hydrophilic surface: 125.612

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.