NCID-ZINC05030693

MMsINC code: MMs02430693

• Type: Neutral
• Formula: C₂₀H₂₄N₁₀O₆S₂
• SMILES: S(Sc1nc(nc2n(cnc12)C1OC(CC1O)CO)N)c1nc(nc2n(cnc12)C1OC(CC1O)CO)N
• InChI: InChI=1/C20H24N10O6S2/c21-19-25-13-11(23-5-29(13)17-9(33)1-7(3-31)35-17)15(27-19)37-38-16-12-14(26-20(22)28-16)30(6-24-12)18-10(34)2-8(4-32)36-18/h5-10,17-18,31-34H,1-4H2,(H2,21,25,27)(H2,22,26,28)/t7-,8-,9-,10-,17+,18+/m1/s1

Potential Energy
Epot(MMFF94)=78.3429 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 564.608 g/mol
• logS: -6.50164
• SlogP: -0.5978
• Reactive groups: 1

Topological Properties

• Globularity: 0.0388298
• Sterimol/B1: 2.3217
• Sterimol/B2: 4.29394
• Sterimol/B3: 4.36522
• Sterimol/B4: 6.71085
• Sterimol/L: 24.0138

Surface and Volume Properties

• Accessible surface: 825.288
• Positive charged surface: 608.795
• Negative charged surface: 216.493
• Volume: 461.625
• Hydrophobic surface: 416.557
• Hydrophilic surface: 408.731

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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