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CHEMBRIDGE-ZINC02816331

 MMsINC code: MMs00718007
Type: Neutral
Formula: C25H18N2S
SMILES:   s1c2cc(ccc2nc1-c1ccc(\N=C\c2cc3c(cc2)cccc3)cc1)C
InChI:   InChI=1/C25H18N2S/c1-17-6-13-23-24(14-17)28-25(27-23)20-9-11-22(12-10-20)26-16-18-7-8-19-4-2-3-5-21(19)15-18/h2-16H,1H3/b26-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.499 g/mol  logS: -9.03219  SlogP: 7.17552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00943564  Sterimol/B1: 2.82136  Sterimol/B2: 2.88948  Sterimol/B3: 3.18892
  Sterimol/B4: 5.02717  Sterimol/L: 23.5777 
 
 Surface and Volume Properties
  Accessible surface: 684.172  Positive charged surface: 364.861  Negative charged surface: 308.33  Volume: 372.25
  Hydrophobic surface: 643.555  Hydrophilic surface: 40.617
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.