IFLAB-ZINC04357414

MMsINC code: MMs02046794

• Type: Neutral
• Formula: C₁₉H₂₉N₃O₆S
• SMILES: S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NCCCC)c1cc(C)c(OC)cc1
• InChI: InChI=1/C19H29N3O6S/c1-4-5-9-20-18(23)19(24)21-13-17-22(10-6-11-28-17)29(25,26)15-7-8-16(27-3)14(2)12-15/h7-8,12,17H,4-6,9-11,13H2,1-3H3,(H,20,23)(H,21,24)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=112.198 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 427.522 g/mol
• logS: -3.27261
• SlogP: 0.77322
• Reactive groups: 0

Topological Properties

• Globularity: 0.0841834
• Sterimol/B1: 3.77235
• Sterimol/B2: 4.23995
• Sterimol/B3: 4.57181
• Sterimol/B4: 9.0911
• Sterimol/L: 19.9596

Surface and Volume Properties

• Accessible surface: 709.528
• Positive charged surface: 519.433
• Negative charged surface: 190.096
• Volume: 391.875
• Hydrophobic surface: 560.536
• Hydrophilic surface: 148.992

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