PUBCHEM-ZINC03871398

MMsINC code: MMs03080434

• Type: Neutral
• Formula: C₁₀H₁₄N₅O₆PS
• SMILES: SP(OCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(O)=O
• InChI: InChI=1/C10H14N5O6PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(21-10)1-20-22(18,19)23/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,23)/t4-,6+,7+,10+/m0/s1

Potential Energy
Epot(MMFF94)=57.6331 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 363.291 g/mol
• logS: -1.94126
• SlogP: -1.9002
• Reactive groups: 0

Topological Properties

• Globularity: 0.0678466
• Sterimol/B1: 2.67028
• Sterimol/B2: 4.4956
• Sterimol/B3: 4.62253
• Sterimol/B4: 5.6883
• Sterimol/L: 15.9321

Surface and Volume Properties

• Accessible surface: 550.422
• Positive charged surface: 350.068
• Negative charged surface: 200.353
• Volume: 276.5
• Hydrophobic surface: 156.838
• Hydrophilic surface: 393.584

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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