SIAL-ZINC04556513

MMsINC code: MMs03922649

• Type: Neutral
• Formula: C₁₂H₁₉NO₁₆S₂
• SMILES: S(O)(=O)(=O)NC(C(O)C(OC1OC(=CC(O)C1OS(O)(=O)=O)C(O)=O)C(O)CO)C=O
• InChI: InChI=1/C12H19NO16S2/c14-2-4(13-30(21,22)23)8(18)9(6(17)3-15)28-12-10(29-31(24,25)26)5(16)1-7(27-12)11(19)20/h1-2,4-6,8-10,12-13,15-18H,3H2,(H,19,20)(H,21,22,23)(H,24,25,26)/t4-,5-,6-,8-,9+,10+,12+/m1/s1

Potential Energy
Epot(MMFF94)=34.2237 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 497.407 g/mol
• logS: 0.43384
• SlogP: -6.2121
• Reactive groups: 1

Topological Properties

• Globularity: 0.484644
• Sterimol/B1: 3.21623
• Sterimol/B2: 3.88813
• Sterimol/B3: 7.29226
• Sterimol/B4: 8.46849
• Sterimol/L: 13.2809

Surface and Volume Properties

• Accessible surface: 631.115
• Positive charged surface: 336.515
• Negative charged surface: 294.6
• Volume: 346
• Hydrophobic surface: 87.1268
• Hydrophilic surface: 543.9882

Pharmacophoric Properties

• Hydrogen bond donors: 13
• Hydrogen bond acceptors: 16
• 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