PUBCHEM-ZINC06928626

MMsINC code: MMs03904642

• Type: Ionized
• Formula: C₄H₇O₆PS-2
• SMILES: S(C(=O)C(O)COP(=O)([O-])[O-])C
• InChI: InChI=1/C4H9O6PS/c1-12-4(6)3(5)2-10-11(7,8)9/h3,5H,2H2,1H3,(H2,7,8,9)/p-2/t3-/m0/s1

Potential Energy
Epot(MMFF94)=-16.0901 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 214.134 g/mol
• logS: -0.49527
• SlogP: -2.988
• Reactive groups: 0

Topological Properties

• Globularity: 0.0785591
• Sterimol/B1: 2.88162
• Sterimol/B2: 3.05941
• Sterimol/B3: 3.16877
• Sterimol/B4: 3.70236
• Sterimol/L: 12.2965

Surface and Volume Properties

• Accessible surface: 357.83
• Positive charged surface: 132.023
• Negative charged surface: 225.807
• Volume: 149.5
• Hydrophobic surface: 132.603
• Hydrophilic surface: 225.227

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 3
• 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