PUBCHEM-ZINC05157346

MMsINC code: MMs03213798

• Type: Neutral
• Formula: C₃H₅O₅PS
• SMILES: S=P(OC(C(O)=O)=C)(O)O
• InChI: InChI=1/C3H5O5PS/c1-2(3(4)5)8-9(6,7)10/h1H2,(H,4,5)(H2,6,7,10)

Potential Energy
Epot(MMFF94)=-22.2502 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 184.108 g/mol
• logS: -0.8647
• SlogP: -0.1896
• Reactive groups: 1

Topological Properties

• Globularity: 0.0863418
• Sterimol/B1: 2.097
• Sterimol/B2: 2.62484
• Sterimol/B3: 4.22005
• Sterimol/B4: 4.90831
• Sterimol/L: 10.188

Surface and Volume Properties

• Accessible surface: 320.85
• Positive charged surface: 137.715
• Negative charged surface: 183.135
• Volume: 128.875
• Hydrophobic surface: 28.9721
• Hydrophilic surface: 291.8779

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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