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ENAMINE-ZINC03099455

 MMsINC code: MMs01290271
Type: Neutral
Formula: C14H20NOPS
SMILES:   S=P(OCC)(C(CC)(CC)C#N)c1ccccc1
InChI:   InChI=1/C14H20NOPS/c1-4-14(5-2,12-15)17(18,16-6-3)13-10-8-7-9-11-13/h7-11H,4-6H2,1-3H3/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.36 g/mol  logS: -4.1965  SlogP: 3.82528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238551  Sterimol/B1: 2.55054  Sterimol/B2: 4.52286  Sterimol/B3: 6.00594
  Sterimol/B4: 6.81605  Sterimol/L: 12.212 
 
 Surface and Volume Properties
  Accessible surface: 478.539  Positive charged surface: 265.336  Negative charged surface: 213.203  Volume: 274.875
  Hydrophobic surface: 339.317  Hydrophilic surface: 139.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.