SIAL-ZINC05274127

MMsINC code: MMs03927537

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=115.393 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: 0.302926
• Sterimol/B1: 3.04097
• Sterimol/B2: 5.68028
• Sterimol/B3: 6.43307
• Sterimol/B4: 7.12044
• Sterimol/L: 14.4129

Surface and Volume Properties

• Accessible surface: 668.556
• Positive charged surface: 394.851
• Negative charged surface: 273.705
• Volume: 363.625
• Hydrophobic surface: 199.207
• Hydrophilic surface: 469.349

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