IBS-ZINC06645549

MMsINC code: MMs01959027

• Type: Neutral
• Formula: C₁₈H₂₆N₂O₅S
• SMILES: S(=O)(=O)(N1CC(CCC1)C(=O)NC(CC(C)C)C(O)=O)c1ccccc1
• InChI: InChI=1/C18H26N2O5S/c1-13(2)11-16(18(22)23)19-17(21)14-7-6-10-20(12-14)26(24,25)15-8-4-3-5-9-15/h3-5,8-9,13-14,16H,6-7,10-12H2,1-2H3,(H,19,21)(H,22,23)/t14-,16-/m0/s1

Potential Energy
Epot(MMFF94)=43.12 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.481 g/mol
• logS: -3.33513
• SlogP: 1.7028
• Reactive groups: 0

Topological Properties

• Globularity: 0.0891643
• Sterimol/B1: 3.47612
• Sterimol/B2: 3.70238
• Sterimol/B3: 4.69487
• Sterimol/B4: 7.00581
• Sterimol/L: 17.3177

Surface and Volume Properties

• Accessible surface: 634.919
• Positive charged surface: 387.005
• Negative charged surface: 247.914
• Volume: 354.375
• Hydrophobic surface: 427.859
• Hydrophilic surface: 207.06

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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