FDA-ZINC03831153

MMsINC code: MMs01727064

• Type: Ionized
• Formula: C₁₉H₂₉N₂O₅S-
• SMILES: S(C(=O)C(NC(=O)C1CCCCC1)C)CC(C(=O)N1CCCC1C(=O)[O-])C
• InChI: InChI=1/C19H30N2O5S/c1-12(17(23)21-10-6-9-15(21)18(24)25)11-27-19(26)13(2)20-16(22)14-7-4-3-5-8-14/h12-15H,3-11H2,1-2H3,(H,20,22)(H,24,25)/p-1/t12-,13+,15+/m0/s1

Potential Energy
Epot(MMFF94)=54.5095 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 397.516 g/mol
• logS: -4.28297
• SlogP: 0.7082
• Reactive groups: 0

Topological Properties

• Globularity: 0.0442568
• Sterimol/B1: 2.39135
• Sterimol/B2: 3.22275
• Sterimol/B3: 4.96755
• Sterimol/B4: 5.63102
• Sterimol/L: 20.7544

Surface and Volume Properties

• Accessible surface: 688.073
• Positive charged surface: 457.933
• Negative charged surface: 230.14
• Volume: 379
• Hydrophobic surface: 468.402
• Hydrophilic surface: 219.671

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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