NCID-ZINC05641186

MMsINC code: MMs02482150

• Type: Neutral
• Formula: C₁₅H₂₂N₆O₆S
• SMILES: S(CCC(N)C(O)=O)CNc1ncnc2n(cnc12)C1OC(CO)C(O)C1O
• InChI: InChI=1/C15H22N6O6S/c16-7(15(25)26)1-2-28-6-20-12-9-13(18-4-17-12)21(5-19-9)14-11(24)10(23)8(3-22)27-14/h4-5,7-8,10-11,14,22-24H,1-3,6,16H2,(H,25,26)(H,17,18,20)/t7-,8-,10+,11+,14-/m0/s1

Potential Energy
Epot(MMFF94)=105.845 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.443 g/mol
• logS: -1.62461
• SlogP: -1.5621
• Reactive groups: 0

Topological Properties

• Globularity: 0.0569252
• Sterimol/B1: 2.28187
• Sterimol/B2: 2.56979
• Sterimol/B3: 5.15248
• Sterimol/B4: 8.35622
• Sterimol/L: 19.5688

Surface and Volume Properties

• Accessible surface: 675.782
• Positive charged surface: 504.582
• Negative charged surface: 171.2
• Volume: 352
• Hydrophobic surface: 262.523
• Hydrophilic surface: 413.259

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 10
• 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