MMsINC Database Search


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MMsINC code: MMs01396408

Type: Neutral
Formula: C₁₂H₉Cl₃N₂O₂S

SMILES:

Clc1cc(Cl)cc(Cl)c1NNS(=O)(=O)c1ccccc1

InChI:

InChI=1/C12H9Cl3N2O2S/c13-8-6-10(14)12(11(15)7-8)16-17-20(18,19)9-4-2-1-3-5-9/h1-7,16-17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2169 kcal/mol

Physical Properties
Molecular Weight: 351.641 g/mol	logS: -5.22952	SlogP: 3.9522	Reactive groups: 0

Topological Properties
Globularity: 0.0598977	Sterimol/B1: 2.96384	Sterimol/B2: 3.63467	Sterimol/B3: 3.73855
Sterimol/B4: 5.95514	Sterimol/L: 15.3984

Surface and Volume Properties
Accessible surface: 506.568	Positive charged surface: 166.567	Negative charged surface: 340	Volume: 268.125
Hydrophobic surface: 433.022	Hydrophilic surface: 73.546

Pharmacophoric Properties
Hydrogen bond donors: 2	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.