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MMsINC code: MMs00827076

Type: Ionized
Formula: C₁₄H₁₅N₂O₅S-

SMILES:

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

InChI:

InChI=1/C14H16N2O5S/c1-21-7-3-6-16-11(17)8-10(13(16)18)22-12-9(14(19)20)4-2-5-15-12/h2,4-5,10H,3,6-8H2,1H3,(H,19,20)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.1426 kcal/mol

Physical Properties
Molecular Weight: 323.349 g/mol	logS: -2.51831	SlogP: -0.2988	Reactive groups: 0

Topological Properties
Globularity: 0.0938709	Sterimol/B1: 3.08742	Sterimol/B2: 4.14791	Sterimol/B3: 4.76706
Sterimol/B4: 6.98915	Sterimol/L: 16.1369

Surface and Volume Properties
Accessible surface: 560.937	Positive charged surface: 354.437	Negative charged surface: 206.5	Volume: 283.625
Hydrophobic surface: 368.206	Hydrophilic surface: 192.731

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs00827075
CHEMBRIDGE-ZINC05016024