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MMsINC code: MMs02679150

Type: Ionized
Formula: C₁₅H₁₃N₂O₃S-

SMILES:

S(CC(=O)Nc1ccccc1C)c1ncccc1C(=O)[O-]

InChI:

InChI=1/C15H14N2O3S/c1-10-5-2-3-7-12(10)17-13(18)9-21-14-11(15(19)20)6-4-8-16-14/h2-8H,9H2,1H3,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4118 kcal/mol

Physical Properties
Molecular Weight: 301.346 g/mol	logS: -3.84615	SlogP: 1.48432	Reactive groups: 0

Topological Properties
Globularity: 0.0533423	Sterimol/B1: 2.48101	Sterimol/B2: 3.40165	Sterimol/B3: 3.584
Sterimol/B4: 6.97685	Sterimol/L: 14.6144

Surface and Volume Properties
Accessible surface: 497.4	Positive charged surface: 247.884	Negative charged surface: 249.516	Volume: 274.625
Hydrophobic surface: 344.381	Hydrophilic surface: 153.019

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:

MMs02679149
PUBCHEM-ZINC00415165