PUBCHEM-ZINC05763245

MMsINC code: MMs03376541

• Type: Neutral
• Formula: C₁₇H₃₂N₂O₇S
• SMILES: S(CCO)C1OC(C(NC(=O)C2N(CCC2)C)C(OC)C)C(O)C(O)C1O
• InChI: InChI=1/C17H32N2O7S/c1-9(25-3)11(18-16(24)10-5-4-6-19(10)2)15-13(22)12(21)14(23)17(26-15)27-8-7-20/h9-15,17,20-23H,4-8H2,1-3H3,(H,18,24)/t9-,10-,11+,12-,13+,14-,15+,17-/m0/s1

Potential Energy
Epot(MMFF94)=153.76 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.516 g/mol
• logS: -1.03716
• SlogP: -1.8666
• Reactive groups: 0

Topological Properties

• Globularity: 0.106022
• Sterimol/B1: 1.969
• Sterimol/B2: 2.76832
• Sterimol/B3: 5.56725
• Sterimol/B4: 8.31037
• Sterimol/L: 16.9782

Surface and Volume Properties

• Accessible surface: 651.804
• Positive charged surface: 526.799
• Negative charged surface: 125.005
• Volume: 377.75
• Hydrophobic surface: 431.342
• Hydrophilic surface: 220.462

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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