PUBCHEM-ZINC03869425

MMsINC code: MMs03078534

• Type: Neutral
• Formula: C₁₀H₁₄N₅O₁₀PS
• SMILES: S(OP(OCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(O)=O)(O)(=O)=O
• InChI: InChI=1/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6+,7-,10+/m0/s1

Potential Energy
Epot(MMFF94)=14.9909 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 427.287 g/mol
• logS: -1.22791
• SlogP: -3.5763
• Reactive groups: 0

Topological Properties

• Globularity: 0.0566872
• Sterimol/B1: 2.53513
• Sterimol/B2: 4.2773
• Sterimol/B3: 4.95689
• Sterimol/B4: 5.68665
• Sterimol/L: 17.0123

Surface and Volume Properties

• Accessible surface: 590.126
• Positive charged surface: 370.437
• Negative charged surface: 219.689
• Volume: 297.875
• Hydrophobic surface: 135.819
• Hydrophilic surface: 454.307

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 12
• 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