MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03433269

Type: Ionized
Formula: C₁₅H₁₃ClNO₅S-

SMILES:

Clc1ccc(S(=O)(=O)NC(Cc2ccc(O)cc2)C(=O)[O-])cc1

InChI:

InChI=1/C15H14ClNO5S/c16-11-3-7-13(8-4-11)23(21,22)17-14(15(19)20)9-10-1-5-12(18)6-2-10/h1-8,14,17-18H,9H2,(H,19,20)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4274 kcal/mol

Physical Properties
Molecular Weight: 354.79 g/mol	logS: -3.68086	SlogP: 0.68507	Reactive groups: 0

Topological Properties
Globularity: 0.294387	Sterimol/B1: 2.28496	Sterimol/B2: 2.71169	Sterimol/B3: 4.92906
Sterimol/B4: 6.52361	Sterimol/L: 12.8385

Surface and Volume Properties
Accessible surface: 486.09	Positive charged surface: 214.682	Negative charged surface: 271.409	Volume: 295
Hydrophobic surface: 300.985	Hydrophilic surface: 185.105

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03433268
PUBCHEM-ZINC05895079