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PUBCHEM-ZINC06014811

 MMsINC code: MMs03489031
Type: Neutral
Formula: C22H16N4O4S
SMILES:   S(=O)(=O)(NC(=O)C)c1ccc(cc1)-c1oc(cc1)\C=C(\C#N)/c1[nH]c2c(n
1)cccc2
InChI:   InChI=1/C22H16N4O4S/c1-14(27)26-31(28,29)18-9-6-15(7-10-18)21-11-8-17(30-21)12-16(13-23)22-24-19-4-2-3-5-20(19)25-22/h2-12H,1H3,(H,24,25)(H,26,27)/b16-12-

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Potential Energy
Epot(MMFF94)=48.4899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.46 g/mol  logS: -6.84993  SlogP: 3.71188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911544  Sterimol/B1: 2.73939  Sterimol/B2: 5.01429  Sterimol/B3: 5.22571
  Sterimol/B4: 7.23319  Sterimol/L: 17.944 
 
 Surface and Volume Properties
  Accessible surface: 662.218  Positive charged surface: 345.04  Negative charged surface: 317.178  Volume: 379.375
  Hydrophobic surface: 451.577  Hydrophilic surface: 210.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.