SIAL-ZINC04535974

MMsINC code: MMs03919313

• Type: Neutral
• Formula: C₁₄H₂₁NO₁₄S
• SMILES: S(OCC(O)C(O)C(OC1OC(=CC(O)C1O)C(O)=O)C(NC(=O)C)C=O)(O)(=O)=O
• InChI: InChI=1/C14H21NO14S/c1-5(17)15-6(3-16)12(10(20)8(19)4-27-30(24,25)26)29-14-11(21)7(18)2-9(28-14)13(22)23/h2-3,6-8,10-12,14,18-21H,4H2,1H3,(H,15,17)(H,22,23)(H,24,25,26)/t6-,7-,8-,10-,11-,12-,14-/m1/s1

Potential Energy
Epot(MMFF94)=93.3063 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 459.381 g/mol
• logS: -0.02825
• SlogP: -4.9027
• Reactive groups: 1

Topological Properties

• Globularity: 0.160574
• Sterimol/B1: 2.44761
• Sterimol/B2: 3.47341
• Sterimol/B3: 4.56762
• Sterimol/B4: 11.2141
• Sterimol/L: 14.2263

Surface and Volume Properties

• Accessible surface: 654.147
• Positive charged surface: 377.48
• Negative charged surface: 276.667
• Volume: 347.125
• Hydrophobic surface: 180.138
• Hydrophilic surface: 474.009

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