PUBCHEM-ZINC04099157

MMsINC code: MMs03091433

• Type: Neutral
• Formula: C₃H₇O₉PS
• SMILES: S(O)(=O)(=O)CC(OP(O)(O)=O)C(O)=O
• InChI: InChI=1/C3H7O9PS/c4-3(5)2(1-14(9,10)11)12-13(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H,9,10,11)/t2-/m0/s1

Potential Energy
Epot(MMFF94)=-86.2282 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 250.12 g/mol
• logS: 0.80803
• SlogP: -3.1992
• Reactive groups: 0

Topological Properties

• Globularity: 0.143866
• Sterimol/B1: 2.55493
• Sterimol/B2: 3.58049
• Sterimol/B3: 4.40302
• Sterimol/B4: 5.30194
• Sterimol/L: 10.0343

Surface and Volume Properties

• Accessible surface: 366.905
• Positive charged surface: 163.213
• Negative charged surface: 203.693
• Volume: 155.875
• Hydrophobic surface: 46.2848
• Hydrophilic surface: 320.6202

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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