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MMsINC code: MMs00482722

Type: Ionized
Formula: C₁₅H₁₉N₂O₅S-

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5245 kcal/mol

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

Topological Properties
Globularity: 0.0641435	Sterimol/B1: 2.4654	Sterimol/B2: 3.59383	Sterimol/B3: 3.61427
Sterimol/B4: 10.7987	Sterimol/L: 17.3692

Surface and Volume Properties
Accessible surface: 627.261	Positive charged surface: 351.643	Negative charged surface: 275.618	Volume: 313.125
Hydrophobic surface: 399.914	Hydrophilic surface: 227.347

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:

MMs00482721
BACHEM-ZINC02143633