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CHEMBRIDGE-ZINC04725119

 MMsINC code: MMs00780355
Type: Neutral
Formula: C24H20N2O3S
SMILES:   s1cccc1C(=O)\C=C/c1cn(nc1-c1cc(OC)c(OC)cc1)-c1ccccc1
InChI:   InChI=1/C24H20N2O3S/c1-28-21-13-11-17(15-22(21)29-2)24-18(10-12-20(27)23-9-6-14-30-23)16-26(25-24)19-7-4-3-5-8-19/h3-16H,1-2H3/b12-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.501 g/mol  logS: -6.42003  SlogP: 5.5141  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0485333  Sterimol/B1: 2.48304  Sterimol/B2: 4.31637  Sterimol/B3: 4.36119
  Sterimol/B4: 10.2675  Sterimol/L: 16.3038 
 
 Surface and Volume Properties
  Accessible surface: 706.191  Positive charged surface: 411.536  Negative charged surface: 294.655  Volume: 393
  Hydrophobic surface: 653.422  Hydrophilic surface: 52.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.