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ENAMINE-ZINC00039158

 MMsINC code: MMs01222262
Type: Neutral
Formula: C17H20N2O2S
SMILES:   S1\C(=C/c2ccc(OC)cc2)\C(=O)N=C1N1CCCCCC1
InChI:   InChI=1/C17H20N2O2S/c1-21-14-8-6-13(7-9-14)12-15-16(20)18-17(22-15)19-10-4-2-3-5-11-19/h6-9,12H,2-5,10-11H2,1H3/b15-12-

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Potential Energy
Epot(MMFF94)=84.7347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.425 g/mol  logS: -4.08574  SlogP: 3.5415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453991  Sterimol/B1: 3.10964  Sterimol/B2: 3.17676  Sterimol/B3: 3.72641
  Sterimol/B4: 7.16842  Sterimol/L: 16.7437 
 
 Surface and Volume Properties
  Accessible surface: 558.355  Positive charged surface: 387.751  Negative charged surface: 170.604  Volume: 302
  Hydrophobic surface: 453.766  Hydrophilic surface: 104.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.