SIAL-ZINC05274131

MMsINC code: MMs03927545

• Type: Neutral
• Formula: C₁₅H₂₃NO₁₄S
• SMILES: S(OC1C(O)C=C(OC1OC(C(O)C(NC(=O)CC)C=O)C(O)CO)C(O)=O)(O)(=O)=O
• InChI: InChI=1/C15H23NO14S/c1-2-10(21)16-6(4-17)11(22)12(8(20)5-18)29-15-13(30-31(25,26)27)7(19)3-9(28-15)14(23)24/h3-4,6-8,11-13,15,18-20,22H,2,5H2,1H3,(H,16,21)(H,23,24)(H,25,26,27)/t6-,7-,8-,11-,12-,13-,15-/m1/s1

Potential Energy
Epot(MMFF94)=120.295 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 473.408 g/mol
• logS: -0.23002
• SlogP: -4.5126
• Reactive groups: 1

Topological Properties

• Globularity: 0.29959
• Sterimol/B1: 4.4166
• Sterimol/B2: 5.09383
• Sterimol/B3: 5.28251
• Sterimol/B4: 7.53911
• Sterimol/L: 14.3959

Surface and Volume Properties

• Accessible surface: 651.923
• Positive charged surface: 402.312
• Negative charged surface: 249.611
• Volume: 363.25
• Hydrophobic surface: 203.556
• Hydrophilic surface: 448.367

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 14
• 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: 2
• Oprea's lead like rule: 0