PUBCHEM-ZINC05763211

MMsINC code: MMs03376475

• 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)=153.271 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: 0.214652
• Sterimol/B1: 2.24216
• Sterimol/B2: 4.33552
• Sterimol/B3: 7.39731
• Sterimol/B4: 7.54995
• Sterimol/L: 15.1502

Surface and Volume Properties

• Accessible surface: 629.408
• Positive charged surface: 507.974
• Negative charged surface: 121.434
• Volume: 374.875
• Hydrophobic surface: 418.056
• Hydrophilic surface: 211.352

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