NCID-ZINC04429089

MMsINC code: MMs02387255

• Type: Neutral
• Formula: C₁₁H₁₉N₃O₈S
• SMILES: S(O)(=O)(=O)C(Nc1nc(N)ccc1)C(O)C(O)C(O)C(O)CO
• InChI: InChI=1/C11H19N3O8S/c12-6-2-1-3-7(13-6)14-11(23(20,21)22)10(19)9(18)8(17)5(16)4-15/h1-3,5,8-11,15-19H,4H2,(H3,12,13,14)(H,20,21,22)/t5-,8-,9-,10+,11+/m1/s1

Potential Energy
Epot(MMFF94)=102.467 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 353.352 g/mol
• logS: 0.84482
• SlogP: -3.8402
• Reactive groups: 0

Topological Properties

• Globularity: 0.0940308
• Sterimol/B1: 2.56016
• Sterimol/B2: 2.96133
• Sterimol/B3: 5.25616
• Sterimol/B4: 5.64969
• Sterimol/L: 17.0942

Surface and Volume Properties

• Accessible surface: 550.056
• Positive charged surface: 341.366
• Negative charged surface: 208.689
• Volume: 282.125
• Hydrophobic surface: 163.05
• Hydrophilic surface: 387.006

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0