MMsINC Database Search


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MMsINC code: MMs02663601

Type: Neutral
Formula: C₁₃H₁₂ClNO₃S

SMILES:

Clc1ccc(S(=O)(=O)Nc2cc(O)c(cc2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7684 kcal/mol

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

Topological Properties
Globularity: 0.200915	Sterimol/B1: 3.56796	Sterimol/B2: 4.2909	Sterimol/B3: 4.35556
Sterimol/B4: 6.06075	Sterimol/L: 12.7831

Surface and Volume Properties
Accessible surface: 484.169	Positive charged surface: 226.252	Negative charged surface: 257.918	Volume: 250.25
Hydrophobic surface: 360.033	Hydrophilic surface: 124.136

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.