SIAL-ZINC04536246

MMsINC code: MMs03919373

• Type: Neutral
• Formula: C₁₄H₂₃NO₁₅S
• SMILES: S(OCC(O)C(O)C(OC1OC(C(O)=O)C(O)C(O)C1O)C(NC(=O)C)C=O)(O)(=O)=O
• InChI: InChI=1/C14H23NO15S/c1-4(17)15-5(2-16)11(7(19)6(18)3-28-31(25,26)27)29-14-10(22)8(20)9(21)12(30-14)13(23)24/h2,5-12,14,18-22H,3H2,1H3,(H,15,17)(H,23,24)(H,25,26,27)/t5-,6+,7+,8+,9-,10+,11-,12+,14-/m0/s1

Potential Energy
Epot(MMFF94)=121.7 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 477.396 g/mol
• logS: 0.62388
• SlogP: -6.0571
• Reactive groups: 1

Topological Properties

• Globularity: 0.213728
• Sterimol/B1: 2.71651
• Sterimol/B2: 3.36069
• Sterimol/B3: 5.652
• Sterimol/B4: 8.59016
• Sterimol/L: 14.6109

Surface and Volume Properties

• Accessible surface: 646.356
• Positive charged surface: 363.507
• Negative charged surface: 282.85
• Volume: 358.625
• Hydrophobic surface: 173.076
• Hydrophilic surface: 473.28

Pharmacophoric Properties

• Hydrogen bond donors: 11
• Hydrogen bond acceptors: 15
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0