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MMsINC code: MMs00483276

Type: Ionized
Formula: C₁₅H₁₉N₂O₅S-

SMILES:

S(CCC(NC(=O)CNC(OCc1ccccc1)=O)C(=O)[O-])C

InChI:

InChI=1/C15H20N2O5S/c1-23-8-7-12(14(19)20)17-13(18)9-16-15(21)22-10-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,16,21)(H,17,18)(H,19,20)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9843 kcal/mol

Physical Properties
Molecular Weight: 339.392 g/mol	logS: -3.23034	SlogP: 0.167	Reactive groups: 0

Topological Properties
Globularity: 0.0539851	Sterimol/B1: 2.39831	Sterimol/B2: 3.28731	Sterimol/B3: 4.30066
Sterimol/B4: 9.12899	Sterimol/L: 17.1137

Surface and Volume Properties
Accessible surface: 629.126	Positive charged surface: 354.488	Negative charged surface: 274.638	Volume: 311
Hydrophobic surface: 396.984	Hydrophilic surface: 232.142

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00483275
BACHEM-ZINC02516168