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ENAMINE-ZINC06316016

 MMsINC code: MMs01661476
Type: Neutral
Formula: C24H15FN3S+
SMILES:   s1cccc1\C=C\C=1C=C(n2c([nH+]c3c2cccc3)C=1C#N)c1cc(F)ccc1
InChI:   InChI=1/C24H14FN3S/c25-18-6-3-5-17(13-18)23-14-16(10-11-19-7-4-12-29-19)20(15-26)24-27-21-8-1-2-9-22(21)28(23)24/h1-14H/p+1/b11-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.469 g/mol  logS: -7.24543  SlogP: 5.36667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052383  Sterimol/B1: 3.43218  Sterimol/B2: 3.93561  Sterimol/B3: 4.13371
  Sterimol/B4: 9.09696  Sterimol/L: 17.5205 
 
 Surface and Volume Properties
  Accessible surface: 650.103  Positive charged surface: 312.83  Negative charged surface: 333.506  Volume: 370
  Hydrophobic surface: 542.825  Hydrophilic surface: 107.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs01661477
ENAMINE-ZINC06316016