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MMsINC code: MMs00910262

Type: Ionized
Formula: C₁₉H₁₇N₂O₃S-

SMILES:

s1c(CCC(=O)[O-])c(nc1Nc1ccccc1)-c1ccc(OC)cc1

InChI:

InChI=1/C19H18N2O3S/c1-24-15-9-7-13(8-10-15)18-16(11-12-17(22)23)25-19(21-18)20-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,20,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1207 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -5.24829	SlogP: 3.24477	Reactive groups: 0

Topological Properties
Globularity: 0.0565438	Sterimol/B1: 2.26045	Sterimol/B2: 3.14298	Sterimol/B3: 4.17089
Sterimol/B4: 9.40149	Sterimol/L: 16.5138

Surface and Volume Properties
Accessible surface: 613.157	Positive charged surface: 350.969	Negative charged surface: 262.188	Volume: 330.5
Hydrophobic surface: 478.587	Hydrophilic surface: 134.57

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00910259
CHEMDIV-ZINC03200625