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CHEMBLOCK-ZINC04535716

 MMsINC code: MMs00555588
Type: Neutral
Formula: C21H20N2O2S
SMILES:   S\1\C(=C/c2ccc(O)cc2)\C(=O)N(/C/1=N\c1ccccc1)C1CCCC1
InChI:   InChI=1/C21H20N2O2S/c24-18-12-10-15(11-13-18)14-19-20(25)23(17-8-4-5-9-17)21(26-19)22-16-6-2-1-3-7-16/h1-3,6-7,10-14,17,24H,4-5,8-9H2/b19-14+,22-21+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.469 g/mol  logS: -5.49727  SlogP: 4.9388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1358  Sterimol/B1: 2.93977  Sterimol/B2: 4.5853  Sterimol/B3: 5.60201
  Sterimol/B4: 5.69717  Sterimol/L: 16.1468 
 
 Surface and Volume Properties
  Accessible surface: 588.305  Positive charged surface: 350.838  Negative charged surface: 237.467  Volume: 339
  Hydrophobic surface: 469.972  Hydrophilic surface: 118.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.