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PUBCHEM-ZINC05800890

 MMsINC code: MMs03392275
Type: Neutral
Formula: C22H17N3O2S
SMILES:   S1c2n(C=C1C)c(\C=C\1/c3cc(OC)ccc3NC/1=O)c(n2)-c1ccccc1
InChI:   InChI=1/C22H17N3O2S/c1-13-12-25-19(20(24-22(25)28-13)14-6-4-3-5-7-14)11-17-16-10-15(27-2)8-9-18(16)23-21(17)26/h3-12H,1-2H3,(H,23,26)/b17-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.463 g/mol  logS: -6.61114  SlogP: 4.9754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.300225  Sterimol/B1: 2.51024  Sterimol/B2: 3.92956  Sterimol/B3: 6.57837
  Sterimol/B4: 8.78457  Sterimol/L: 14.4824 
 
 Surface and Volume Properties
  Accessible surface: 623.528  Positive charged surface: 355.984  Negative charged surface: 267.543  Volume: 356.5
  Hydrophobic surface: 513.264  Hydrophilic surface: 110.264
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.