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PUBCHEM-ZINC06646686

 MMsINC code: MMs03833873
Type: Neutral
Formula: C19H14N2O2S
SMILES:   S(c1ccc(OC)cc1)c1ncnc2oc(cc12)-c1ccccc1
InChI:   InChI=1/C19H14N2O2S/c1-22-14-7-9-15(10-8-14)24-19-16-11-17(13-5-3-2-4-6-13)23-18(16)20-12-21-19/h2-12H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.399 g/mol  logS: -8.09965  SlogP: 5.0496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302613  Sterimol/B1: 2.82919  Sterimol/B2: 4.22667  Sterimol/B3: 4.64244
  Sterimol/B4: 4.91745  Sterimol/L: 19.9094 
 
 Surface and Volume Properties
  Accessible surface: 581.66  Positive charged surface: 358.914  Negative charged surface: 216.793  Volume: 312.625
  Hydrophobic surface: 460.746  Hydrophilic surface: 120.914
 
 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.