MMsINC Database Search


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MMsINC code: MMs02586271

Type: Neutral
Formula: C₁₂H₉ClINO₂S

SMILES:

Ic1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1

InChI:

InChI=1/C12H9ClINO2S/c13-9-1-5-11(6-2-9)15-18(16,17)12-7-3-10(14)4-8-12/h1-8,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1152 kcal/mol

Physical Properties
Molecular Weight: 393.632 g/mol	logS: -4.77253	SlogP: 3.7454	Reactive groups: 0

Topological Properties
Globularity: 0.251544	Sterimol/B1: 2.42335	Sterimol/B2: 4.73381	Sterimol/B3: 5.3454
Sterimol/B4: 5.77723	Sterimol/L: 13.2435

Surface and Volume Properties
Accessible surface: 490.868	Positive charged surface: 163.926	Negative charged surface: 326.942	Volume: 259.125
Hydrophobic surface: 410.258	Hydrophilic surface: 80.61

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.