PUBCHEM-ZINC05940951

MMsINC code: MMs03454158

• Type: Neutral
• Formula: C₇H₁₁NO₇P₂S
• SMILES: S(CC(P(O)(O)=O)(P(O)(O)=O)O)c1ccncc1
• InChI: InChI=1/C7H11NO7P2S/c9-7(16(10,11)12,17(13,14)15)5-18-6-1-3-8-4-2-6/h1-4,9H,5H2,(H2,10,11,12)(H2,13,14,15)

Potential Energy
Epot(MMFF94)=-21.1427 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 315.179 g/mol
• logS: 0.28152
• SlogP: -1.9652
• Reactive groups: 0

Topological Properties

• Globularity: 0.115835
• Sterimol/B1: 2.97611
• Sterimol/B2: 4.17489
• Sterimol/B3: 4.35211
• Sterimol/B4: 5.15362
• Sterimol/L: 13.6464

Surface and Volume Properties

• Accessible surface: 456.319
• Positive charged surface: 260.888
• Negative charged surface: 195.431
• Volume: 227.5
• Hydrophobic surface: 168.471
• Hydrophilic surface: 287.848

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1