NCID-ZINC05641194

MMsINC code: MMs02482159

• Type: Neutral
• Formula: C₁₄H₂₀N₆O₆S
• SMILES: S(CC(N)C(O)=O)CNc1ncnc2n(cnc12)C1OC(CO)C(O)C1O
• InChI: InChI=1/C14H20N6O6S/c15-6(14(24)25)2-27-5-19-11-8-12(17-3-16-11)20(4-18-8)13-10(23)9(22)7(1-21)26-13/h3-4,6-7,9-10,13,21-23H,1-2,5,15H2,(H,24,25)(H,16,17,19)/t6-,7-,9+,10+,13+/m0/s1

Potential Energy
Epot(MMFF94)=122.009 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.416 g/mol
• logS: -1.42284
• SlogP: -1.9522
• Reactive groups: 0

Topological Properties

• Globularity: 0.0341386
• Sterimol/B1: 2.49196
• Sterimol/B2: 2.7904
• Sterimol/B3: 4.37641
• Sterimol/B4: 8.64082
• Sterimol/L: 18.0042

Surface and Volume Properties

• Accessible surface: 632.094
• Positive charged surface: 458.037
• Negative charged surface: 174.057
• Volume: 330.375
• Hydrophobic surface: 214.642
• Hydrophilic surface: 417.452

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