NCID-ZINC04962167

MMsINC code: MMs02418833

• Type: Neutral
• Formula: C₂₀H₂₄N₁₀O₈S₂
• SMILES: S(Sc1nc(nc2n(cnc12)C1OC(CO)C(O)C1O)N)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1O)N
• InChI: InChI=1/C20H24N10O8S2/c21-19-25-13-7(23-3-29(13)17-11(35)9(33)5(1-31)37-17)15(27-19)39-40-16-8-14(26-20(22)28-16)30(4-24-8)18-12(36)10(34)6(2-32)38-18/h3-6,9-12,17-18,31-36H,1-2H2,(H2,21,25,27)(H2,22,26,28)/t5-,6-,9+,10+,11+,12+,17-,18+/m0/s1

Potential Energy
Epot(MMFF94)=138.071 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 596.606 g/mol
• logS: -5.69302
• SlogP: -2.6562
• Reactive groups: 1

Topological Properties

• Globularity: 0.0386578
• Sterimol/B1: 2.94232
• Sterimol/B2: 3.14065
• Sterimol/B3: 5.20567
• Sterimol/B4: 6.6644
• Sterimol/L: 23.2224

Surface and Volume Properties

• Accessible surface: 825.729
• Positive charged surface: 586.351
• Negative charged surface: 239.378
• Volume: 472.625
• Hydrophobic surface: 341.914
• Hydrophilic surface: 483.815

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 14
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0