PUBCHEM-ZINC04823596

MMsINC code: MMs03175492

• Type: Neutral
• Formula: C₂₀H₂₄N₁₀O₆S₂
• SMILES: S(SC1C(O)C(OC1CO)n1c2ncnc(N)c2nc1)C1C(O)C(OC1CO)n1c2ncnc(N)c2nc1
• InChI: InChI=1/C20H24N10O6S2/c21-15-9-17(25-3-23-15)29(5-27-9)19-11(33)13(7(1-31)35-19)37-38-14-8(2-32)36-20(12(14)34)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H2,21,23,25)(H2,22,24,26)/t7-,8-,11+,12+,13+,14+,19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=176.892 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 564.608 g/mol
• logS: -4.83558
• SlogP: -1.3586
• Reactive groups: 1

Topological Properties

• Globularity: 0.0605363
• Sterimol/B1: 3.18276
• Sterimol/B2: 4.59036
• Sterimol/B3: 5.19982
• Sterimol/B4: 8.69482
• Sterimol/L: 22.0229

Surface and Volume Properties

• Accessible surface: 793.417
• Positive charged surface: 604.138
• Negative charged surface: 189.279
• Volume: 456.25
• Hydrophobic surface: 270.921
• Hydrophilic surface: 522.496

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 12
• 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