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AURORAFEINCHEMIE-ZINC01444997

 MMsINC code: MMs00448451
Type: Neutral
Formula: C4H11OPS
SMILES:   S=P(O)(CC)CC
InChI:   InChI=1/C4H11OPS/c1-3-6(5,7)4-2/h3-4H2,1-2H3,(H,5,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.62188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.171 g/mol  logS: -0.91934  SlogP: 1.413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164279  Sterimol/B1: 3.09161  Sterimol/B2: 3.2327  Sterimol/B3: 3.43849
  Sterimol/B4: 4.31096  Sterimol/L: 10.2252 
 
 Surface and Volume Properties
  Accessible surface: 308.23  Positive charged surface: 185.673  Negative charged surface: 122.556  Volume: 132.5
  Hydrophobic surface: 174.797  Hydrophilic surface: 133.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.