NCID-ZINC05030240

MMsINC code: MMs02430487

• Type: Neutral
• Formula: C₂₀H₂₄N₁₀O₆S₂
• SMILES: S(Sc1nc(nc2n(cnc12)C1OC(CO)C(O)C1)N)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1)N
• InChI: InChI=1/C20H24N10O6S2/c21-19-25-15-13(23-5-29(15)11-1-7(33)9(3-31)35-11)17(27-19)37-38-18-14-16(26-20(22)28-18)30(6-24-14)12-2-8(34)10(4-32)36-12/h5-12,31-34H,1-4H2,(H2,21,25,27)(H2,22,26,28)/t7-,8+,9-,10-,11-,12-/m0/s1

Potential Energy
Epot(MMFF94)=66.2354 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: 0.0342925
• Sterimol/B1: 2.37783
• Sterimol/B2: 4.1775
• Sterimol/B3: 4.27173
• Sterimol/B4: 6.8497
• Sterimol/L: 24.0127

Surface and Volume Properties

• Accessible surface: 829.234
• Positive charged surface: 600.335
• Negative charged surface: 228.899
• Volume: 463.625
• Hydrophobic surface: 406.573
• Hydrophilic surface: 422.661

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