MMsINC Database Search


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MMsINC code: MMs02654477

Type: Neutral
Formula: C₁₂H₈Cl₃NO₂S

SMILES:

Clc1ccc(Cl)cc1S(=O)(=O)Nc1cc(Cl)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4572 kcal/mol

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

Topological Properties
Globularity: 0.33289	Sterimol/B1: 2.52225	Sterimol/B2: 4.76068	Sterimol/B3: 5.25948
Sterimol/B4: 6.10543	Sterimol/L: 10.8747

Surface and Volume Properties
Accessible surface: 483.516	Positive charged surface: 148.753	Negative charged surface: 334.764	Volume: 258.25
Hydrophobic surface: 409.958	Hydrophilic surface: 73.558

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.