MMsINC Database Search


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MMsINC code: MMs01232287

Type: Neutral
Formula: C₁₂H₈Cl₃NO₂S

SMILES:

Clc1ccccc1NS(=O)(=O)c1cc(Cl)ccc1Cl

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0671 kcal/mol

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

Topological Properties
Globularity: 0.152858	Sterimol/B1: 2.89787	Sterimol/B2: 3.58117	Sterimol/B3: 4.34328
Sterimol/B4: 6.7071	Sterimol/L: 12.1296

Surface and Volume Properties
Accessible surface: 477.682	Positive charged surface: 139.464	Negative charged surface: 338.218	Volume: 254.125
Hydrophobic surface: 410.062	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.