PUBCHEM-ZINC03870143

MMsINC code: MMs03079284

• Type: Neutral
• Formula: C₁₀H₁₅N₅O₁₃P₂S
• SMILES: S(OP(OCC1OC(n2c3ncnc(N)c3nc2)C(O)C1OP(O)(O)=O)(O)=O)(O)(=O)=O
• InChI: InChI=1/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7+,10+/m0/s1

Potential Energy
Epot(MMFF94)=-62.3455 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 507.266 g/mol
• logS: -1.01549
• SlogP: -4.5295
• Reactive groups: 0

Topological Properties

• Globularity: 0.0700625
• Sterimol/B1: 2.81216
• Sterimol/B2: 4.77411
• Sterimol/B3: 5.58266
• Sterimol/B4: 7.48635
• Sterimol/L: 16.8543

Surface and Volume Properties

• Accessible surface: 655.035
• Positive charged surface: 363.699
• Negative charged surface: 291.336
• Volume: 340
• Hydrophobic surface: 116.568
• Hydrophilic surface: 538.467

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 15
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0