NCID-ZINC04760579

MMsINC code: MMs02401447

• Type: Neutral
• Formula: C₁₈H₂₆N₂O₅S
• SMILES: S(CCC(NC(=O)C(NC(OCc1ccccc1)=O)CCC)C(O)=O)C
• InChI: InChI=1/C18H26N2O5S/c1-3-7-14(16(21)19-15(17(22)23)10-11-26-2)20-18(24)25-12-13-8-5-4-6-9-13/h4-6,8-9,14-15H,3,7,10-12H2,1-2H3,(H,19,21)(H,20,24)(H,22,23)/t14-,15-/m0/s1

Potential Energy
Epot(MMFF94)=49.2575 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.481 g/mol
• logS: -4.01409
• SlogP: 2.6704
• Reactive groups: 0

Topological Properties

• Globularity: 0.114138
• Sterimol/B1: 1.99446
• Sterimol/B2: 2.61956
• Sterimol/B3: 7.17011
• Sterimol/B4: 9.43687
• Sterimol/L: 18.9691

Surface and Volume Properties

• Accessible surface: 704.423
• Positive charged surface: 439.338
• Negative charged surface: 265.085
• Volume: 361
• Hydrophobic surface: 477.219
• Hydrophilic surface: 227.204

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