SIAL-ZINC05274126

MMsINC code: MMs03927535

• Type: Neutral
• Formula: C₁₅H₂₃NO₁₄S
• SMILES: S(OCC(O)C(OC1OC(=CC(O)C1O)C(O)=O)C(O)C(NC(=O)CC)C=O)(O)(=O)=O
• InChI: InChI=1/C15H23NO14S/c1-2-10(20)16-6(4-17)11(21)13(8(19)5-28-31(25,26)27)30-15-12(22)7(18)3-9(29-15)14(23)24/h3-4,6-8,11-13,15,18-19,21-22H,2,5H2,1H3,(H,16,20)(H,23,24)(H,25,26,27)/t6-,7+,8+,11+,12+,13+,15+/m0/s1

Potential Energy
Epot(MMFF94)=120.04 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: 0.355561
• Sterimol/B1: 2.36232
• Sterimol/B2: 5.44292
• Sterimol/B3: 5.87793
• Sterimol/B4: 8.32217
• Sterimol/L: 15.4475

Surface and Volume Properties

• Accessible surface: 642.758
• Positive charged surface: 378.814
• Negative charged surface: 263.944
• Volume: 363.75
• Hydrophobic surface: 194.159
• Hydrophilic surface: 448.599

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