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KEYORGANICS-ZINC01384852

 MMsINC code: MMs02095559
Type: Neutral
Formula: C22H18N2S
SMILES:   S(Cc1ccccc1)c1nnc(c2c1cccc2)Cc1ccccc1
InChI:   InChI=1/C22H18N2S/c1-3-9-17(10-4-1)15-21-19-13-7-8-14-20(19)22(24-23-21)25-16-18-11-5-2-6-12-18/h1-14H,15-16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.466 g/mol  logS: -7.05385  SlogP: 5.77927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746152  Sterimol/B1: 2.51075  Sterimol/B2: 3.24196  Sterimol/B3: 5.38883
  Sterimol/B4: 8.43545  Sterimol/L: 17.3341 
 
 Surface and Volume Properties
  Accessible surface: 610.218  Positive charged surface: 322.792  Negative charged surface: 277.753  Volume: 339.625
  Hydrophobic surface: 552.761  Hydrophilic surface: 57.457
 
 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.