PUBCHEM-ZINC06585050

MMsINC code: MMs03809644

• Type: Neutral
• Formula: C₄H₈N₂O₆P₂S
• SMILES: s1ccnc1NC(P(O)(O)=O)P(O)(O)=O
• InChI: InChI=1/C4H8N2O6P2S/c7-13(8,9)4(14(10,11)12)6-3-5-1-2-15-3/h1-2,4H,(H,5,6)(H2,7,8,9)(H2,10,11,12)

Potential Energy
Epot(MMFF94)=-38.566 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 274.13 g/mol
• logS: 1.24984
• SlogP: -1.9464
• Reactive groups: 0

Topological Properties

• Globularity: 0.111486
• Sterimol/B1: 2.24254
• Sterimol/B2: 4.06248
• Sterimol/B3: 4.32537
• Sterimol/B4: 4.36669
• Sterimol/L: 12.3299

Surface and Volume Properties

• Accessible surface: 402.107
• Positive charged surface: 188.683
• Negative charged surface: 213.424
• Volume: 186
• Hydrophobic surface: 152.132
• Hydrophilic surface: 249.975

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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