MMsINC Database Search


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MMsINC code: MMs02599147

Type: Neutral
Formula: C₁₃H₁₂ClNO₃S

SMILES:

Clc1ccc(S(=O)(=O)Nc2ccc(O)cc2C)cc1

InChI:

InChI=1/C13H12ClNO3S/c1-9-8-11(16)4-7-13(9)15-19(17,18)12-5-2-10(14)3-6-12/h2-8,15-16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1061 kcal/mol

Physical Properties
Molecular Weight: 297.762 g/mol	logS: -3.57953	SlogP: 3.15482	Reactive groups: 0

Topological Properties
Globularity: 0.30191	Sterimol/B1: 2.23386	Sterimol/B2: 2.90002	Sterimol/B3: 6.04969
Sterimol/B4: 6.51484	Sterimol/L: 11.9993

Surface and Volume Properties
Accessible surface: 477.623	Positive charged surface: 217.47	Negative charged surface: 260.153	Volume: 249.5
Hydrophobic surface: 351.447	Hydrophilic surface: 126.176

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.