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ENAMINE-ZINC05072098

 MMsINC code: MMs01583249
Type: Tautomer
Formula: C16H13N3S
SMILES:   s1ccc(C)c1\C=C(/C#N)\c1nc2c(n1C)cccc2
InChI:   InChI=1/C16H13N3S/c1-11-7-8-20-15(11)9-12(10-17)16-18-13-5-3-4-6-14(13)19(16)2/h3-9H,1-2H3/b12-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.367 g/mol  logS: -4.13179  SlogP: 4.3666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00690181  Sterimol/B1: 2.41959  Sterimol/B2: 2.50835  Sterimol/B3: 2.51242
  Sterimol/B4: 7.308  Sterimol/L: 15.5155 
 
 Surface and Volume Properties
  Accessible surface: 502.159  Positive charged surface: 270.094  Negative charged surface: 232.065  Volume: 271.125
  Hydrophobic surface: 441.143  Hydrophilic surface: 61.016
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01583248
ENAMINE-ZINC05072098