PUBCHEM-ZINC05113696

MMsINC code: MMs03201871

• Type: Ionized
• Formula: C₂H₉NO₃PS+
• SMILES: S=P(OCC[NH3+])(O)O
• InChI: InChI=1/C2H8NO3PS/c3-1-2-6-7(4,5)8/h1-3H2,(H2,4,5,8)/p+1

Potential Energy
Epot(MMFF94)=-67.5643 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.138 g/mol
• logS: -0.09583
• SlogP: -1.546
• Reactive groups: 0

Topological Properties

• Globularity: 0.179518
• Sterimol/B1: 2.83018
• Sterimol/B2: 3.12557
• Sterimol/B3: 3.3001
• Sterimol/B4: 3.98846
• Sterimol/L: 9.00169

Surface and Volume Properties

• Accessible surface: 318.55
• Positive charged surface: 207.259
• Negative charged surface: 111.291
• Volume: 122.625
• Hydrophobic surface: 70.7229
• Hydrophilic surface: 247.8271

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 1
• 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