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MMsINC code: MMs00655838

Type: Ionized
Formula: C₁₃H₁₃N₂O₄S-

SMILES:

S(C1CC(=O)N(CCC)C1=O)c1ncccc1C(=O)[O-]

InChI:

InChI=1/C13H14N2O4S/c1-2-6-15-10(16)7-9(12(15)17)20-11-8(13(18)19)4-3-5-14-11/h3-5,9H,2,6-7H2,1H3,(H,18,19)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.1729 kcal/mol

Physical Properties
Molecular Weight: 293.323 g/mol	logS: -2.70288	SlogP: 0.0747	Reactive groups: 0

Topological Properties
Globularity: 0.0868997	Sterimol/B1: 2.80725	Sterimol/B2: 3.8267	Sterimol/B3: 4.00424
Sterimol/B4: 6.30696	Sterimol/L: 14.4749

Surface and Volume Properties
Accessible surface: 509.161	Positive charged surface: 292.186	Negative charged surface: 216.974	Volume: 259.625
Hydrophobic surface: 305.033	Hydrophilic surface: 204.128

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00655837
CHEMBRIDGE-ZINC01060225