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PUBCHEM-ZINC03105090

 MMsINC code: MMs02994374
Type: Tautomer
Formula: C22H17N3O2S2
SMILES:   s1c2c(nc1S\C(=C/c1c3c(n(c1)CC(OCC)=O)cccc3)\C#N)cccc2
InChI:   InChI=1/C22H17N3O2S2/c1-2-27-21(26)14-25-13-15(17-7-3-5-9-19(17)25)11-16(12-23)28-22-24-18-8-4-6-10-20(18)29-22/h3-11,13H,2,14H2,1H3/b16-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.529 g/mol  logS: -7.32906  SlogP: 5.73728  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.126957  Sterimol/B1: 2.27332  Sterimol/B2: 4.25837  Sterimol/B3: 4.58761
  Sterimol/B4: 11.1461  Sterimol/L: 15.3464 
 
 Surface and Volume Properties
  Accessible surface: 695.868  Positive charged surface: 373.837  Negative charged surface: 317.201  Volume: 384.625
  Hydrophobic surface: 538.861  Hydrophilic surface: 157.007
 
 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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MMs02994373
PUBCHEM-ZINC03105090