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CHEMBRIDGE-ZINC04819620

 MMsINC code: MMs00791637
Type: Neutral
Formula: C23H17N3O3S
SMILES:   s1cccc1C(Oc1ccc(cc1OCC)\C=C(/C#N)\c1[nH]c2c(n1)cccc2)=O
InChI:   InChI=1/C23H17N3O3S/c1-2-28-20-13-15(9-10-19(20)29-23(27)21-8-5-11-30-21)12-16(14-24)22-25-17-6-3-4-7-18(17)26-22/h3-13H,2H2,1H3,(H,25,26)/b16-12+

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Potential Energy
Epot(MMFF94)=113.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.473 g/mol  logS: -6.56896  SlogP: 5.30648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031273  Sterimol/B1: 2.50292  Sterimol/B2: 3.21405  Sterimol/B3: 4.61845
  Sterimol/B4: 8.6065  Sterimol/L: 21.868 
 
 Surface and Volume Properties
  Accessible surface: 711.674  Positive charged surface: 371.992  Negative charged surface: 339.682  Volume: 383.625
  Hydrophobic surface: 566.179  Hydrophilic surface: 145.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.