PUBCHEM-ZINC05157346

MMsINC code: MMs03213799

• Type: Ionized
• Formula: C₃H₄O₅PS-
• 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)/p-1

Potential Energy
Epot(MMFF94)=-37.1224 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 183.1 g/mol
• logS: -1.12515
• SlogP: -1.5243
• Reactive groups: 1

Topological Properties

• Globularity: 0.156723
• Sterimol/B1: 2.24353
• Sterimol/B2: 3.31316
• Sterimol/B3: 4.17608
• Sterimol/B4: 5.38259
• Sterimol/L: 9.6462

Surface and Volume Properties

• Accessible surface: 324.036
• Positive charged surface: 107.77
• Negative charged surface: 216.266
• Volume: 128.5
• Hydrophobic surface: 31.5838
• Hydrophilic surface: 292.4522

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 2
• 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