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NCID-ZINC01623802

 MMsINC code: MMs02271059
Type: Neutral
Formula: C8H9O2PS2
SMILES:   SP(=S)(CC(O)=O)c1ccccc1
InChI:   InChI=1/C8H9O2PS2/c9-8(10)6-11(12,13)7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.0826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.264 g/mol  logS: -3.27562  SlogP: 1.7208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108441  Sterimol/B1: 3.08885  Sterimol/B2: 3.51397  Sterimol/B3: 4.76463
  Sterimol/B4: 5.23278  Sterimol/L: 12.4399 
 
 Surface and Volume Properties
  Accessible surface: 403.516  Positive charged surface: 175.056  Negative charged surface: 228.46  Volume: 195.25
  Hydrophobic surface: 223.898  Hydrophilic surface: 179.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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
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Ions/Tautomers related molecules


MMs02271060
NCID-ZINC01623802