AURORAFEINCHEMIE-ZINC04042893

MMsINC code: MMs00464152

• Type: Ionized
• Formula: C₁₈H₂₃N₂O₆S-
• SMILES: S(CCC(NC(OCc1ccccc1)=O)C(=O)N1CC(O)CC1C(=O)[O-])C
• InChI: InChI=1/C18H24N2O6S/c1-27-8-7-14(16(22)20-10-13(21)9-15(20)17(23)24)19-18(25)26-11-12-5-3-2-4-6-12/h2-6,13-15,21H,7-11H2,1H3,(H,19,25)(H,23,24)/p-1/t13-,14+,15+/m1/s1

Potential Energy
Epot(MMFF94)=59.0889 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 395.456 g/mol
• logS: -3.27242
• SlogP: 0.0126
• Reactive groups: 0

Topological Properties

• Globularity: 0.0896145
• Sterimol/B1: 2.49257
• Sterimol/B2: 4.08294
• Sterimol/B3: 4.52252
• Sterimol/B4: 10.4331
• Sterimol/L: 16.9774

Surface and Volume Properties

• Accessible surface: 679.411
• Positive charged surface: 382.027
• Negative charged surface: 297.384
• Volume: 360
• Hydrophobic surface: 445.266
• Hydrophilic surface: 234.145

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1