NCID-ZINC05706790

MMsINC code: MMs02487552

• Type: Neutral
• Formula: C₁₈H₂₆N₂O₅S
• SMILES: S(CCC(NC(OCc1ccccc1)=O)C(=O)NC(C(C)C)C(O)=O)C
• InChI: InChI=1/C18H26N2O5S/c1-12(2)15(17(22)23)20-16(21)14(9-10-26-3)19-18(24)25-11-13-7-5-4-6-8-13/h4-8,12,14-15H,9-11H2,1-3H3,(H,19,24)(H,20,21)(H,22,23)/t14-,15-/m1/s1

Potential Energy
Epot(MMFF94)=66.7643 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.481 g/mol
• logS: -3.70064
• SlogP: 2.5263
• Reactive groups: 0

Topological Properties

• Globularity: 0.0419018
• Sterimol/B1: 2.72391
• Sterimol/B2: 3.08996
• Sterimol/B3: 4.10386
• Sterimol/B4: 10.3377
• Sterimol/L: 18.2487

Surface and Volume Properties

• Accessible surface: 683.428
• Positive charged surface: 419.141
• Negative charged surface: 264.288
• Volume: 361.875
• Hydrophobic surface: 451.74
• Hydrophilic surface: 231.688

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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