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PUBCHEM-ZINC04529985

 MMsINC code: MMs03129320
Type: Neutral
Formula: C20H16N2O2S
SMILES:   s1ccnc1C(=O)/C(/NC(=O)c1ccc(cc1)C)=C/c1ccccc1
InChI:   InChI=1/C20H16N2O2S/c1-14-7-9-16(10-8-14)19(24)22-17(13-15-5-3-2-4-6-15)18(23)20-21-11-12-25-20/h2-13H,1H3,(H,22,24)/b17-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.426 g/mol  logS: -5.1449  SlogP: 4.10532  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0519739  Sterimol/B1: 3.80962  Sterimol/B2: 3.90509  Sterimol/B3: 3.98679
  Sterimol/B4: 5.8782  Sterimol/L: 17.3762 
 
 Surface and Volume Properties
  Accessible surface: 581.196  Positive charged surface: 320.834  Negative charged surface: 260.362  Volume: 326.5
  Hydrophobic surface: 515.478  Hydrophilic surface: 65.718
 
 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.