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CHEMBRIDGE-ZINC02840466

 MMsINC code: MMs00724278
Type: Neutral
Formula: C16H14FN3S
SMILES:   S=C1NN=C(N1CCc1ccccc1)c1ccccc1F
InChI:   InChI=1/C16H14FN3S/c17-14-9-5-4-8-13(14)15-18-19-16(21)20(15)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,21)

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Potential Energy
Epot(MMFF94)=69.3309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.373 g/mol  logS: -5.18682  SlogP: 2.92007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103621  Sterimol/B1: 3.3851  Sterimol/B2: 3.77152  Sterimol/B3: 3.93575
  Sterimol/B4: 8.03318  Sterimol/L: 12.6114 
 
 Surface and Volume Properties
  Accessible surface: 510.473  Positive charged surface: 247.653  Negative charged surface: 262.819  Volume: 279.25
  Hydrophobic surface: 382.118  Hydrophilic surface: 128.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.