MMsINC Database Search


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MMsINC code: MMs00504690

Type: Neutral
Formula: C₁₃H₁₂ClNO₃S

SMILES:

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

InChI:

InChI=1/C13H12ClNO3S/c1-9-8-11(4-7-13(9)16)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)=39.0681 kcal/mol

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

Topological Properties
Globularity: 0.259475	Sterimol/B1: 2.42423	Sterimol/B2: 3.85575	Sterimol/B3: 5.19135
Sterimol/B4: 6.21	Sterimol/L: 12.2269

Surface and Volume Properties
Accessible surface: 484.102	Positive charged surface: 229.108	Negative charged surface: 254.994	Volume: 249.75
Hydrophobic surface: 360.286	Hydrophilic surface: 123.816

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.