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ENAMINE-ZINC05602044

 MMsINC code: MMs01626264
Type: Neutral
Formula: C19H11N3OS
SMILES:   s1cc(nc1/C(=C\c1cccnc1)/C#N)-c1oc2c(c1)cccc2
InChI:   InChI=1/C19H11N3OS/c20-10-15(8-13-4-3-7-21-11-13)19-22-16(12-24-19)18-9-14-5-1-2-6-17(14)23-18/h1-9,11-12H/b15-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.383 g/mol  logS: -5.27174  SlogP: 5.01548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00712775  Sterimol/B1: 2.56147  Sterimol/B2: 2.77213  Sterimol/B3: 2.81887
  Sterimol/B4: 6.41446  Sterimol/L: 19.2801 
 
 Surface and Volume Properties
  Accessible surface: 575.45  Positive charged surface: 308.751  Negative charged surface: 261.005  Volume: 304.25
  Hydrophobic surface: 476.208  Hydrophilic surface: 99.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.