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PUBCHEM-ZINC03049754

MMsINC code: MMs02986157

Type: Neutral
Formula: C22H14N2O2S
SMILES:   S(c1ncccc1)c1oc(cc1)\C=N\c1cc2oc3c(c2cc1)cccc3
InChI:   InChI=1/C22H14N2O2S/c1-2-6-19-17(5-1)18-10-8-15(13-20(18)26-19)24-14-16-9-11-22(25-16)27-21-7-3-4-12-23-21/h1-14H/b24-14+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=77.0093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.432 g/mol  logS: -8.56284  SlogP: 6.4758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212354  Sterimol/B1: 2.639  Sterimol/B2: 3.43302  Sterimol/B3: 5.47203
  Sterimol/B4: 6.09852  Sterimol/L: 18.6942 
 
 Surface and Volume Properties
  Accessible surface: 634.878  Positive charged surface: 344.198  Negative charged surface: 279.824  Volume: 346
  Hydrophobic surface: 593.498  Hydrophilic surface: 41.38
 
 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: 0

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Ions/Tautomers related molecules: no related molecules available.