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ASINEX-ZINC04342257

 MMsINC code: MMs00326270
Type: Tautomer
Formula: C19H17N3S
SMILES:   S(C)c1ccc(cc1)\C=C(\C#N)/c1nc2c(n1CC)cccc2
InChI:   InChI=1/C19H17N3S/c1-3-22-18-7-5-4-6-17(18)21-19(22)15(13-20)12-14-8-10-16(23-2)11-9-14/h4-12H,3H2,1-2H3/b15-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.432 g/mol  logS: -5.51326  SlogP: 5.10868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022228  Sterimol/B1: 2.42645  Sterimol/B2: 2.53292  Sterimol/B3: 3.36772
  Sterimol/B4: 7.78041  Sterimol/L: 18.6045 
 
 Surface and Volume Properties
  Accessible surface: 568.349  Positive charged surface: 303.588  Negative charged surface: 264.76  Volume: 316.375
  Hydrophobic surface: 448.778  Hydrophilic surface: 119.571
 
 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: 1
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Parent related molecule:


MMs00326269
ASINEX-ZINC04342257