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PUBCHEM-ZINC02052225

 MMsINC code: MMs02866718
Type: Neutral
Formula: C22H18N2S2
SMILES:   S(Cc1ccccc1)c1nc(SCc2ccccc2)nc2c1cccc2
InChI:   InChI=1/C22H18N2S2/c1-3-9-17(10-4-1)15-25-21-19-13-7-8-14-20(19)23-22(24-21)26-16-18-11-5-2-6-12-18/h1-14H,15-16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.532 g/mol  logS: -8.62602  SlogP: 6.7472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921606  Sterimol/B1: 2.53227  Sterimol/B2: 3.61721  Sterimol/B3: 3.61836
  Sterimol/B4: 12.7993  Sterimol/L: 16.4291 
 
 Surface and Volume Properties
  Accessible surface: 653.855  Positive charged surface: 330.408  Negative charged surface: 318.322  Volume: 363
  Hydrophobic surface: 551.916  Hydrophilic surface: 101.939
 
 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.