NCID-ZINC04411023

MMsINC code: MMs02385747

• Type: Neutral
• Formula: C₁₇H₃₂N₂O₇S
• SMILES: S(CCO)C1OC(C(NC(=O)C2N(CCC2)C)COC)(C)C(O)C(O)C1O
• InChI: InChI=1/C17H32N2O7S/c1-17(14(23)12(21)13(22)16(26-17)27-8-7-20)11(9-25-3)18-15(24)10-5-4-6-19(10)2/h10-14,16,20-23H,4-9H2,1-3H3,(H,18,24)/t10-,11+,12+,13-,14+,16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=155.691 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.516 g/mol
• logS: -1.03716
• SlogP: -1.865
• Reactive groups: 0

Topological Properties

• Globularity: 0.143689
• Sterimol/B1: 2.23468
• Sterimol/B2: 5.44341
• Sterimol/B3: 5.81951
• Sterimol/B4: 8.05165
• Sterimol/L: 13.9933

Surface and Volume Properties

• Accessible surface: 634.95
• Positive charged surface: 504.715
• Negative charged surface: 130.235
• Volume: 375.25
• Hydrophobic surface: 410.759
• Hydrophilic surface: 224.191

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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