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CHEMBRIDGE-ZINC00947678

 MMsINC code: MMs00647248
Type: Neutral
Formula: C21H16N2O3S
SMILES:   s1c2ncnc(Oc3ccc(cc3)C(OC)=O)c2c(-c2ccccc2)c1C
InChI:   InChI=1/C21H16N2O3S/c1-13-17(14-6-4-3-5-7-14)18-19(22-12-23-20(18)27-13)26-16-10-8-15(9-11-16)21(24)25-2/h3-12H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.436 g/mol  logS: -7.76814  SlogP: 5.24562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729822  Sterimol/B1: 3.10339  Sterimol/B2: 4.10628  Sterimol/B3: 5.80431
  Sterimol/B4: 6.35998  Sterimol/L: 17.3856 
 
 Surface and Volume Properties
  Accessible surface: 618.679  Positive charged surface: 385.251  Negative charged surface: 229.503  Volume: 347.125
  Hydrophobic surface: 511.557  Hydrophilic surface: 107.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.