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ENAMINE-ZINC02640344

 MMsINC code: MMs01268675
Type: Neutral
Formula: C15H12FN3S
SMILES:   s1cc(c2c1ncnc2NCC=C)-c1ccc(F)cc1
InChI:   InChI=1/C15H12FN3S/c1-2-7-17-14-13-12(8-20-15(13)19-9-18-14)10-3-5-11(16)6-4-10/h2-6,8-9H,1,7H2,(H,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.346 g/mol  logS: -5.87798  SlogP: 4.0953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123653  Sterimol/B1: 2.097  Sterimol/B2: 2.45708  Sterimol/B3: 4.16498
  Sterimol/B4: 8.57944  Sterimol/L: 11.8873 
 
 Surface and Volume Properties
  Accessible surface: 477.657  Positive charged surface: 252.089  Negative charged surface: 221.281  Volume: 260.875
  Hydrophobic surface: 350.002  Hydrophilic surface: 127.655
 
 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.