MMsINC Database Search


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MMsINC code: MMs02663448

Type: Neutral
Formula: C₁₃H₁₁Cl₂NO₂S

SMILES:

Clc1cc(NS(=O)(=O)c2ccccc2C)cc(Cl)c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5536 kcal/mol

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

Topological Properties
Globularity: 0.338449	Sterimol/B1: 1.969	Sterimol/B2: 4.81096	Sterimol/B3: 4.96812
Sterimol/B4: 6.8354	Sterimol/L: 11.0518

Surface and Volume Properties
Accessible surface: 479.165	Positive charged surface: 179.849	Negative charged surface: 299.316	Volume: 258.125
Hydrophobic surface: 407.185	Hydrophilic surface: 71.98

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.