PUBCHEM-ZINC05580979

MMsINC code: MMs03313361

• Type: Neutral
• Formula: C₁₂H₁₄N₆O₆S
• SMILES: S(OCC1OC(n2c3nc(nc(N)c3nc2)C#C)C(O)C1O)(=O)(=O)N
• InChI: InChI=1/C12H14N6O6S/c1-2-6-16-10(13)7-11(17-6)18(4-15-7)12-9(20)8(19)5(24-12)3-23-25(14,21)22/h1,4-5,8-9,12,19-20H,3H2,(H2,13,16,17)(H2,14,21,22)/t5-,8+,9+,12-/m0/s1

Potential Energy
Epot(MMFF94)=50.6383 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 370.346 g/mol
• logS: -2.3409
• SlogP: -2.67539
• Reactive groups: 0

Topological Properties

• Globularity: 0.0860707
• Sterimol/B1: 2.32659
• Sterimol/B2: 2.57375
• Sterimol/B3: 5.73292
• Sterimol/B4: 7.54056
• Sterimol/L: 16.7276

Surface and Volume Properties

• Accessible surface: 582.505
• Positive charged surface: 338.546
• Negative charged surface: 243.959
• Volume: 289.375
• Hydrophobic surface: 233.227
• Hydrophilic surface: 349.278

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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