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MMsINC code: MMs01864620

Type: Ionized
Formula: C₁₆H₁₂ClN₂O₅S-

SMILES:

Clc1cc(S(=O)(=O)Nc2c3c([nH]c2C(=O)[O-])cccc3)c(OC)cc1

InChI:

InChI=1/C16H13ClN2O5S/c1-24-12-7-6-9(17)8-13(12)25(22,23)19-14-10-4-2-3-5-11(10)18-15(14)16(20)21/h2-8,18-19H,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.3391 kcal/mol

Physical Properties
Molecular Weight: 379.8 g/mol	logS: -4.50406	SlogP: 1.9942	Reactive groups: 0

Topological Properties
Globularity: 0.355422	Sterimol/B1: 3.15631	Sterimol/B2: 5.12402	Sterimol/B3: 5.75982
Sterimol/B4: 7.66945	Sterimol/L: 12.1461

Surface and Volume Properties
Accessible surface: 515.18	Positive charged surface: 230.283	Negative charged surface: 282.396	Volume: 307.875
Hydrophobic surface: 355.253	Hydrophilic surface: 159.927

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01864619
IBS-ZINC02438914