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CHEMBRIDGE-ZINC02846252

 MMsINC code: MMs00725990
Type: Neutral
Formula: C21H16ClN3O2S
SMILES:   Clc1sc(cc1)-c1nn(cc1C(=O)Nc1ccccc1OC)-c1ccccc1
InChI:   InChI=1/C21H16ClN3O2S/c1-27-17-10-6-5-9-16(17)23-21(26)15-13-25(14-7-3-2-4-8-14)24-20(15)18-11-12-19(22)28-18/h2-13H,1H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.897 g/mol  logS: -6.62244  SlogP: 5.5151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283608  Sterimol/B1: 2.37003  Sterimol/B2: 2.41214  Sterimol/B3: 4.06546
  Sterimol/B4: 12.3434  Sterimol/L: 16.8968 
 
 Surface and Volume Properties
  Accessible surface: 673.594  Positive charged surface: 339.504  Negative charged surface: 334.09  Volume: 367.625
  Hydrophobic surface: 615.347  Hydrophilic surface: 58.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.