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MMsINC code: MMs00624438

Type: Ionized
Formula: C₁₃H₁₅N₂O₃S-

SMILES:

S=C(Nc1cc(ccc1)C(=O)[O-])NC(=O)C(C)(C)C

InChI:

InChI=1/C13H16N2O3S/c1-13(2,3)11(18)15-12(19)14-9-6-4-5-8(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)=47.0526 kcal/mol

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

Topological Properties
Globularity: 0.0614061	Sterimol/B1: 4.0166	Sterimol/B2: 4.12431	Sterimol/B3: 4.25026
Sterimol/B4: 4.99476	Sterimol/L: 15.2999

Surface and Volume Properties
Accessible surface: 515.929	Positive charged surface: 255.987	Negative charged surface: 259.942	Volume: 259.75
Hydrophobic surface: 272.659	Hydrophilic surface: 243.27

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:

MMs00624437
CHEMBRIDGE-ZINC00465081