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ENAMINE-ZINC06789748

 MMsINC code: MMs01699041
Type: Neutral
Formula: C17H16N2OS
SMILES:   s1c2c(nc1CN(C(=O)Cc1ccccc1)C)cccc2
InChI:   InChI=1/C17H16N2OS/c1-19(17(20)11-13-7-3-2-4-8-13)12-16-18-14-9-5-6-10-15(14)21-16/h2-10H,11-12H2,1H3

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Potential Energy
Epot(MMFF94)=65.7449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.394 g/mol  logS: -3.77132  SlogP: 3.76377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072864  Sterimol/B1: 2.34095  Sterimol/B2: 2.38542  Sterimol/B3: 4.51572
  Sterimol/B4: 7.93347  Sterimol/L: 15.5162 
 
 Surface and Volume Properties
  Accessible surface: 545.943  Positive charged surface: 333.525  Negative charged surface: 212.418  Volume: 287.375
  Hydrophobic surface: 500.708  Hydrophilic surface: 45.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.