NCID-ZINC04411025

MMsINC code: MMs02385751

• 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)=157.723 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: 0.165668
• Sterimol/B1: 2.25292
• Sterimol/B2: 5.50988
• Sterimol/B3: 5.88605
• Sterimol/B4: 7.42174
• Sterimol/L: 13.5508

Surface and Volume Properties

• Accessible surface: 629.154
• Positive charged surface: 506.353
• Negative charged surface: 122.801
• Volume: 376.875
• Hydrophobic surface: 411.763
• Hydrophilic surface: 217.391

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