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KEYORGANICS-ZINC01389016

 MMsINC code: MMs02098350
Type: Neutral
Formula: C19H14FN3S
SMILES:   s1c(cnc1-c1ccccc1)-c1nn(cc1)Cc1ccc(F)cc1
InChI:   InChI=1/C19H14FN3S/c20-16-8-6-14(7-9-16)13-23-11-10-17(22-23)18-12-21-19(24-18)15-4-2-1-3-5-15/h1-12H,13H2

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Potential Energy
Epot(MMFF94)=74.6398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.406 g/mol  logS: -5.69708  SlogP: 5.1274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041564  Sterimol/B1: 3.69057  Sterimol/B2: 3.96056  Sterimol/B3: 4.28367
  Sterimol/B4: 5.60287  Sterimol/L: 17.6215 
 
 Surface and Volume Properties
  Accessible surface: 595.633  Positive charged surface: 323.768  Negative charged surface: 271.866  Volume: 313.625
  Hydrophobic surface: 535.909  Hydrophilic surface: 59.724
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.