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CHEMBRIDGE-ZINC01181274

 MMsINC code: MMs00682226
Type: Neutral
Formula: C19H13Cl2N3O3S
SMILES:   Clc1cccc(Cl)c1-c1noc(C)c1C(=O)Nc1sc2cc(OC)ccc2n1
InChI:   InChI=1/C19H13Cl2N3O3S/c1-9-15(17(24-27-9)16-11(20)4-3-5-12(16)21)18(25)23-19-22-13-7-6-10(26-2)8-14(13)28-19/h3-8H,1-2H3,(H,22,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.303 g/mol  logS: -7.5156  SlogP: 5.82742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779649  Sterimol/B1: 2.20109  Sterimol/B2: 4.37139  Sterimol/B3: 4.66758
  Sterimol/B4: 10.3422  Sterimol/L: 17.3403 
 
 Surface and Volume Properties
  Accessible surface: 651.172  Positive charged surface: 309.404  Negative charged surface: 341.768  Volume: 357
  Hydrophobic surface: 574.481  Hydrophilic surface: 76.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.