NCID-ZINC05011984

MMsINC code: MMs02427917

• 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)=87.7945 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: 0.112725
• Sterimol/B1: 3.13371
• Sterimol/B2: 3.41045
• Sterimol/B3: 4.58955
• Sterimol/B4: 5.55329
• Sterimol/L: 15.0126

Surface and Volume Properties

• Accessible surface: 507.152
• Positive charged surface: 330.467
• Negative charged surface: 176.685
• Volume: 256.875
• Hydrophobic surface: 188.883
• Hydrophilic surface: 318.269

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