SIAL-ZINC04556517

MMsINC code: MMs03922655

• Type: Neutral
• Formula: C₁₅H₂₃NO₁₇S₂
• SMILES: S(OC1C(O)C=C(OC1OC(C(O)C(NC(=O)CC)C=O)C(O)COS(O)(=O)=O)C(O)=O)(O)(=O)=O
• InChI: InChI=1/C15H23NO17S2/c1-2-10(20)16-6(4-17)11(21)12(8(19)5-30-34(24,25)26)32-15-13(33-35(27,28)29)7(18)3-9(31-15)14(22)23/h3-4,6-8,11-13,15,18-19,21H,2,5H2,1H3,(H,16,20)(H,22,23)(H,24,25,26)(H,27,28,29)/t6-,7+,8+,11+,12+,13+,15+/m0/s1

Potential Energy
Epot(MMFF94)=100.295 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 553.471 g/mol
• logS: -0.70767
• SlogP: -5.2512
• Reactive groups: 1

Topological Properties

• Globularity: 0.448535
• Sterimol/B1: 2.85846
• Sterimol/B2: 5.68622
• Sterimol/B3: 6.06637
• Sterimol/B4: 8.70402
• Sterimol/L: 15.426

Surface and Volume Properties

• Accessible surface: 678.89
• Positive charged surface: 375.271
• Negative charged surface: 303.62
• Volume: 397.375
• Hydrophobic surface: 171.392
• Hydrophilic surface: 507.498

Pharmacophoric Properties

• Hydrogen bond donors: 12
• Hydrogen bond acceptors: 17
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0