SIAL-ZINC04556493

MMsINC code: MMs03922619

• Type: Neutral
• Formula: C₁₂H₁₉NO₁₃S
• SMILES: S(OCC(O)C(OC1OC(=CC(O)C1O)C(O)=O)C(O)C(N)C=O)(O)(=O)=O
• InChI: InChI=1/C12H19NO13S/c13-4(2-14)8(17)10(6(16)3-24-27(21,22)23)26-12-9(18)5(15)1-7(25-12)11(19)20/h1-2,4-6,8-10,12,15-18H,3,13H2,(H,19,20)(H,21,22,23)/t4-,5-,6-,8-,9-,10+,12-/m1/s1

Potential Energy
Epot(MMFF94)=87.1598 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 417.344 g/mol
• logS: 0.46032
• SlogP: -5.0801
• Reactive groups: 1

Topological Properties

• Globularity: 0.134043
• Sterimol/B1: 3.31737
• Sterimol/B2: 3.95743
• Sterimol/B3: 4.23444
• Sterimol/B4: 8.53992
• Sterimol/L: 15.3458

Surface and Volume Properties

• Accessible surface: 591.667
• Positive charged surface: 339.977
• Negative charged surface: 251.69
• Volume: 310.5
• Hydrophobic surface: 111.754
• Hydrophilic surface: 479.913

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