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ENAMINE-ZINC03099453

 MMsINC code: MMs01290269
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+/m1/s1

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Potential Energy
Epot(MMFF94)=35.8459 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: 0.270635  Sterimol/B1: 2.54112  Sterimol/B2: 3.76772  Sterimol/B3: 5.55999
  Sterimol/B4: 7.62706  Sterimol/L: 11.15 
 
 Surface and Volume Properties
  Accessible surface: 453.303  Positive charged surface: 244.755  Negative charged surface: 208.547  Volume: 230.875
  Hydrophobic surface: 308.64  Hydrophilic surface: 144.663
 
 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.