MMsINC Database Search


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MMsINC code: MMs01517466

Type: Neutral
Formula: C₁₂H₈Cl₃NO₂S

SMILES:

Clc1c(S(=O)(=O)Nc2ccccc2Cl)cccc1Cl

InChI:

InChI=1/C12H8Cl3NO2S/c13-8-4-1-2-6-10(8)16-19(17,18)11-7-3-5-9(14)12(11)15/h1-7,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1438 kcal/mol

Physical Properties
Molecular Weight: 336.626 g/mol	logS: -5.24959	SlogP: 4.4476	Reactive groups: 0

Topological Properties
Globularity: 0.162925	Sterimol/B1: 2.45741	Sterimol/B2: 4.3285	Sterimol/B3: 4.6195
Sterimol/B4: 6.667	Sterimol/L: 12.3136

Surface and Volume Properties
Accessible surface: 474.562	Positive charged surface: 149.49	Negative charged surface: 325.073	Volume: 255.75
Hydrophobic surface: 406.942	Hydrophilic surface: 67.62

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.