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AURORAFEINCHEMIE-ZINC00896314

 MMsINC code: MMs00447773
Type: Neutral
Formula: C4H11O3PS
SMILES:   S=P(OCC)(OCC)O
InChI:   InChI=1/C4H11O3PS/c1-3-6-8(5,9)7-4-2/h3-4H2,1-2H3,(H,5,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-32.3873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.169 g/mol  logS: -1.42846  SlogP: 1.2762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089716  Sterimol/B1: 2.47088  Sterimol/B2: 2.78971  Sterimol/B3: 4.51755
  Sterimol/B4: 4.66672  Sterimol/L: 12.2253 
 
 Surface and Volume Properties
  Accessible surface: 362.751  Positive charged surface: 226.683  Negative charged surface: 136.068  Volume: 148
  Hydrophobic surface: 196.005  Hydrophilic surface: 166.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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
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Ions/Tautomers related molecules: no related molecules available.