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ENAMINE-ZINC03099451

 MMsINC code: MMs01290267
Type: Neutral
Formula: C11H14NOPS
SMILES:   S=P(OCC)(C(C#N)C)c1ccccc1
InChI:   InChI=1/C11H14NOPS/c1-3-13-14(15,10(2)9-12)11-7-5-4-6-8-11/h4-8,10H,3H2,1-2H3/t10-,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.279 g/mol  logS: -3.46575  SlogP: 2.65498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237367  Sterimol/B1: 2.43545  Sterimol/B2: 4.11651  Sterimol/B3: 5.32572
  Sterimol/B4: 7.09364  Sterimol/L: 12.4846 
 
 Surface and Volume Properties
  Accessible surface: 447.402  Positive charged surface: 233.316  Negative charged surface: 214.086  Volume: 231.5
  Hydrophobic surface: 301.041  Hydrophilic surface: 146.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.