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CHEMBRIDGE-ZINC00435947

 MMsINC code: MMs00614342
Type: Tautomer
Formula: C19H17N3S
SMILES:   s1cccc1CNc1nc2c(n1Cc1ccccc1)cccc2
InChI:   InChI=1/C19H17N3S/c1-2-7-15(8-3-1)14-22-18-11-5-4-10-17(18)21-19(22)20-13-16-9-6-12-23-16/h1-12H,13-14H2,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.432 g/mol  logS: -5.43926  SlogP: 5.291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089364  Sterimol/B1: 2.25586  Sterimol/B2: 2.35913  Sterimol/B3: 4.6895
  Sterimol/B4: 9.51468  Sterimol/L: 15.4904 
 
 Surface and Volume Properties
  Accessible surface: 573.074  Positive charged surface: 302.767  Negative charged surface: 270.307  Volume: 315.375
  Hydrophobic surface: 525.582  Hydrophilic surface: 47.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00614341
CHEMBRIDGE-ZINC00435947