MMsINC Database Search


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MMsINC code: MMs00079466

Type: Neutral
Formula: C₁₃H₁₂ClNO₂S

SMILES:

Clc1ccc(S(=O)(=O)Nc2ccccc2C)cc1

InChI:

InChI=1/C13H12ClNO2S/c1-10-4-2-3-5-13(10)15-18(16,17)12-8-6-11(14)7-9-12/h2-9,15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2019 kcal/mol

Physical Properties
Molecular Weight: 281.763 g/mol	logS: -3.94148	SlogP: 3.44922	Reactive groups: 0

Topological Properties
Globularity: 0.309683	Sterimol/B1: 2.08325	Sterimol/B2: 3.29349	Sterimol/B3: 5.84441
Sterimol/B4: 6.38986	Sterimol/L: 11.5808

Surface and Volume Properties
Accessible surface: 462.977	Positive charged surface: 203.555	Negative charged surface: 259.422	Volume: 242.75
Hydrophobic surface: 388.665	Hydrophilic surface: 74.312

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.