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CHEMBRIDGE-ZINC00270636

 MMsINC code: MMs00599182
Type: Neutral
Formula: C13H18NPS
SMILES:   S=P(C(C)C)(C(C)C)c1ccc(cc1)C#N
InChI:   InChI=1/C13H18NPS/c1-10(2)15(16,11(3)4)13-7-5-12(9-14)6-8-13/h5-8,10-11H,1-4H3

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Potential Energy
Epot(MMFF94)=64.7838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.334 g/mol  logS: -3.83917  SlogP: 3.47988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177394  Sterimol/B1: 2.34991  Sterimol/B2: 4.0974  Sterimol/B3: 4.27822
  Sterimol/B4: 6.75488  Sterimol/L: 13.2473 
 
 Surface and Volume Properties
  Accessible surface: 459.978  Positive charged surface: 248.725  Negative charged surface: 211.253  Volume: 257.75
  Hydrophobic surface: 268.053  Hydrophilic surface: 191.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.