NCID-ZINC05011986

MMsINC code: MMs02427921

• Type: Neutral
• Formula: C₁₀H₁₄N₆O₅S
• SMILES: S(=O)(=O)(CC1OC(n2nnc3c2ncnc3N)C(O)C1O)C
• InChI: InChI=1/C10H14N6O5S/c1-22(19,20)2-4-6(17)7(18)10(21-4)16-9-5(14-15-16)8(11)12-3-13-9/h3-4,6-7,10,17-18H,2H2,1H3,(H2,11,12,13)/t4-,6+,7-,10+/m0/s1

Potential Energy
Epot(MMFF94)=84.3533 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 330.325 g/mol
• logS: -0.62847
• SlogP: -2.4372
• Reactive groups: 0

Topological Properties

• Globularity: 0.0866496
• Sterimol/B1: 2.5105
• Sterimol/B2: 3.31799
• Sterimol/B3: 3.82135
• Sterimol/B4: 6.78146
• Sterimol/L: 14.7409

Surface and Volume Properties

• Accessible surface: 512.48
• Positive charged surface: 327.379
• Negative charged surface: 185.101
• Volume: 258.75
• Hydrophobic surface: 187.425
• Hydrophilic surface: 325.055

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1