PUBCHEM-ZINC04546392

MMsINC code: MMs03131860

• Type: Neutral
• Formula: C₁₂H₁₉NO₁₃S
• SMILES: S(O)(=O)(=O)NC(C(O)C(OC1OC(=CC(O)C1O)C(O)=O)C(O)CO)C=O
• InChI: InChI=1/C12H19NO13S/c14-2-4(13-27(22,23)24)8(18)10(6(17)3-15)26-12-9(19)5(16)1-7(25-12)11(20)21/h1-2,4-6,8-10,12-13,15-19H,3H2,(H,20,21)(H,22,23,24)/t4-,5-,6-,8-,9-,10+,12-/m1/s1

Potential Energy
Epot(MMFF94)=59.9176 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 417.344 g/mol
• logS: 0.91149
• SlogP: -5.4735
• Reactive groups: 1

Topological Properties

• Globularity: 0.321419
• Sterimol/B1: 4.46686
• Sterimol/B2: 4.99839
• Sterimol/B3: 5.75599
• Sterimol/B4: 6.5465
• Sterimol/L: 13.3927

Surface and Volume Properties

• Accessible surface: 571.903
• Positive charged surface: 350.759
• Negative charged surface: 221.144
• Volume: 310.375
• Hydrophobic surface: 125.691
• Hydrophilic surface: 446.212

Pharmacophoric Properties

• Hydrogen bond donors: 11
• Hydrogen bond acceptors: 13
• 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