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CHEMBRIDGE-ZINC00628535

 MMsINC code: MMs00636825
Type: Neutral
Formula: C20H14N2O3S
SMILES:   s1c2ncnc(Oc3cc(ccc3)C(OC)=O)c2cc1-c1ccccc1
InChI:   InChI=1/C20H14N2O3S/c1-24-20(23)14-8-5-9-15(10-14)25-18-16-11-17(13-6-3-2-4-7-13)26-19(16)22-12-21-18/h2-12H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.409 g/mol  logS: -7.42355  SlogP: 4.9372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786682  Sterimol/B1: 2.33096  Sterimol/B2: 4.4609  Sterimol/B3: 5.51807
  Sterimol/B4: 6.79194  Sterimol/L: 19.2994 
 
 Surface and Volume Properties
  Accessible surface: 624.181  Positive charged surface: 361.503  Negative charged surface: 257.277  Volume: 330.875
  Hydrophobic surface: 514.682  Hydrophilic surface: 109.499
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.