IFLAB-ZINC04357426

MMsINC code: MMs02046796

• Type: Neutral
• Formula: C₁₇H₂₅N₃O₆S
• SMILES: S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NCC)c1cc(C)c(OC)cc1
• InChI: InChI=1/C17H25N3O6S/c1-4-18-16(21)17(22)19-11-15-20(8-5-9-26-15)27(23,24)13-6-7-14(25-3)12(2)10-13/h6-7,10,15H,4-5,8-9,11H2,1-3H3,(H,18,21)(H,19,22)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=112.336 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 399.468 g/mol
• logS: -2.55562
• SlogP: -0.00698
• Reactive groups: 0

Topological Properties

• Globularity: 0.118904
• Sterimol/B1: 2.58086
• Sterimol/B2: 3.991
• Sterimol/B3: 4.74653
• Sterimol/B4: 9.34267
• Sterimol/L: 17.9072

Surface and Volume Properties

• Accessible surface: 652.518
• Positive charged surface: 472.041
• Negative charged surface: 180.478
• Volume: 355
• Hydrophobic surface: 504.15
• Hydrophilic surface: 148.368

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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