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CHEMBRIDGE-ZINC03110214

 MMsINC code: MMs00752446
Type: Neutral
Formula: C23H16N4OS
SMILES:   s1cccc1-c1nc2c(cccc2)c(c1)C(=O)N\N=C\c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H16N4OS/c28-23(27-25-14-15-13-24-19-8-3-1-6-16(15)19)18-12-21(22-10-5-11-29-22)26-20-9-4-2-7-17(18)20/h1-14,24H,(H,27,28)/b25-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.474 g/mol  logS: -6.43432  SlogP: 5.2085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00055372  Sterimol/B1: 2.12295  Sterimol/B2: 2.44372  Sterimol/B3: 4.85744
  Sterimol/B4: 8.56471  Sterimol/L: 18.6443 
 
 Surface and Volume Properties
  Accessible surface: 665.933  Positive charged surface: 325.476  Negative charged surface: 329.474  Volume: 370.75
  Hydrophobic surface: 535.667  Hydrophilic surface: 130.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.