MMsINC Database Search


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MMsINC code: MMs02617614

Type: Neutral
Formula: C₁₂H₈Cl₃NO₂S

SMILES:

Clc1cc(Cl)ccc1NS(=O)(=O)c1ccc(Cl)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1406 kcal/mol

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

Topological Properties
Globularity: 0.255188	Sterimol/B1: 4.06717	Sterimol/B2: 4.21768	Sterimol/B3: 4.62221
Sterimol/B4: 5.67646	Sterimol/L: 12.634

Surface and Volume Properties
Accessible surface: 488.622	Positive charged surface: 142.379	Negative charged surface: 346.242	Volume: 254.875
Hydrophobic surface: 412.019	Hydrophilic surface: 76.603

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.