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PUBCHEM-ZINC02820697

 MMsINC code: MMs02932474
Type: Neutral
Formula: C21H17N3O4S
SMILES:   s1cc(nc1/C(=C\Nc1ccc(OC)cc1OC)/C#N)-c1cc2OCOc2cc1
InChI:   InChI=1/C21H17N3O4S/c1-25-15-4-5-16(19(8-15)26-2)23-10-14(9-22)21-24-17(11-29-21)13-3-6-18-20(7-13)28-12-27-18/h3-8,10-11,23H,12H2,1-2H3/b14-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.45 g/mol  logS: -4.76126  SlogP: 4.53258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992273  Sterimol/B1: 3.58446  Sterimol/B2: 3.81967  Sterimol/B3: 4.83772
  Sterimol/B4: 9.17828  Sterimol/L: 17.245 
 
 Surface and Volume Properties
  Accessible surface: 681.898  Positive charged surface: 421.547  Negative charged surface: 260.351  Volume: 368.25
  Hydrophobic surface: 529.026  Hydrophilic surface: 152.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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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Ions/Tautomers related molecules: no related molecules available.