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CHEMBRIDGE-ZINC00679004

 MMsINC code: MMs00639906
Type: Neutral
Formula: C20H16N2O3S
SMILES:   S=C(Nc1ccccc1C(OC)=O)NC(=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C20H16N2O3S/c1-25-19(24)16-8-4-5-9-17(16)21-20(26)22-18(23)15-11-10-13-6-2-3-7-14(13)12-15/h2-12H,1H3,(H2,21,22,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.425 g/mol  logS: -7.07797  SlogP: 3.7532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246438  Sterimol/B1: 1.97027  Sterimol/B2: 2.44989  Sterimol/B3: 3.78226
  Sterimol/B4: 8.84947  Sterimol/L: 18.2818 
 
 Surface and Volume Properties
  Accessible surface: 617.398  Positive charged surface: 347.007  Negative charged surface: 259.577  Volume: 335.75
  Hydrophobic surface: 491.452  Hydrophilic surface: 125.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.