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CHEMBRIDGE-ZINC00245380

 MMsINC code: MMs00598004
Type: Tautomer
Formula: C19H14N2S
SMILES:   s1cccc1-c1[nH]c(c(n1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C19H14N2S/c1-3-8-14(9-4-1)17-18(15-10-5-2-6-11-15)21-19(20-17)16-12-7-13-22-16/h1-13H,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.401 g/mol  logS: -7.08767  SlogP: 5.4722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443538  Sterimol/B1: 2.83964  Sterimol/B2: 2.84922  Sterimol/B3: 3.34885
  Sterimol/B4: 9.19747  Sterimol/L: 14.5384 
 
 Surface and Volume Properties
  Accessible surface: 545.965  Positive charged surface: 283.537  Negative charged surface: 262.428  Volume: 295.75
  Hydrophobic surface: 522.824  Hydrophilic surface: 23.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00598003
CHEMBRIDGE-ZINC00245380