MMsINC Database Search


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MMsINC code: MMs01224043

Type: Neutral
Formula: C₁₃H₁₁Cl₂NO₂S

SMILES:

Clc1cc(NS(=O)(=O)c2ccc(Cl)cc2)ccc1C

InChI:

InChI=1/C13H11Cl2NO2S/c1-9-2-5-11(8-13(9)15)16-19(17,18)12-6-3-10(14)4-7-12/h2-8,16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.575 kcal/mol

Physical Properties
Molecular Weight: 316.208 g/mol	logS: -4.67577	SlogP: 4.10262	Reactive groups: 0

Topological Properties
Globularity: 0.203883	Sterimol/B1: 3.68049	Sterimol/B2: 4.35238	Sterimol/B3: 4.71767
Sterimol/B4: 6.07712	Sterimol/L: 12.6298

Surface and Volume Properties
Accessible surface: 493.712	Positive charged surface: 193.265	Negative charged surface: 300.447	Volume: 259
Hydrophobic surface: 412.812	Hydrophilic surface: 80.9

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.