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MMsINC code: MMs00721089

Type: Ionized
Formula: C₁₃H₁₅N₂O₃S-

SMILES:

S=C(Nc1ccc(cc1)C(=O)[O-])NC(=O)C(C)(C)C

InChI:

InChI=1/C13H16N2O3S/c1-13(2,3)11(18)15-12(19)14-9-6-4-8(5-7-9)10(16)17/h4-7H,1-3H3,(H,16,17)(H2,14,15,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1842 kcal/mol

Physical Properties
Molecular Weight: 279.34 g/mol	logS: -3.89298	SlogP: 0.9092	Reactive groups: 0

Topological Properties
Globularity: 0.0474669	Sterimol/B1: 3.6132	Sterimol/B2: 3.81853	Sterimol/B3: 4.03649
Sterimol/B4: 4.29023	Sterimol/L: 16.4191

Surface and Volume Properties
Accessible surface: 510.97	Positive charged surface: 255.387	Negative charged surface: 255.583	Volume: 262.375
Hydrophobic surface: 273.561	Hydrophilic surface: 237.409

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:

MMs00721088
CHEMBRIDGE-ZINC02825690