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ENAMINE-ZINC05936520

 MMsINC code: MMs01645885
Type: Neutral
Formula: C23H15FN4S
SMILES:   s1cc(nc1-c1ccccc1)-c1ccc(-n2nncc2-c2ccc(F)cc2)cc1
InChI:   InChI=1/C23H15FN4S/c24-19-10-6-17(7-11-19)22-14-25-27-28(22)20-12-8-16(9-13-20)21-15-29-23(26-21)18-4-2-1-3-5-18/h1-15H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.465 g/mol  logS: -7.69968  SlogP: 5.8639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387185  Sterimol/B1: 2.57995  Sterimol/B2: 4.08307  Sterimol/B3: 4.15474
  Sterimol/B4: 7.10391  Sterimol/L: 17.9926 
 
 Surface and Volume Properties
  Accessible surface: 639.35  Positive charged surface: 290.981  Negative charged surface: 348.37  Volume: 363.75
  Hydrophobic surface: 572.208  Hydrophilic surface: 67.142
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.