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CHEMBRIDGE-ZINC02830842

 MMsINC code: MMs00721943
Type: Neutral
Formula: C17H13BrN2O3S
SMILES:   Brc1cc(C(O)=O)c(NC(=S)NC(=O)\C=C\c2ccccc2)cc1
InChI:   InChI=1/C17H13BrN2O3S/c18-12-7-8-14(13(10-12)16(22)23)19-17(24)20-15(21)9-6-11-4-2-1-3-5-11/h1-10H,(H,22,23)(H2,19,20,21,24)/b9-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.272 g/mol  logS: -6.38397  SlogP: 3.6737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015378  Sterimol/B1: 2.69981  Sterimol/B2: 2.90361  Sterimol/B3: 4.57995
  Sterimol/B4: 5.02238  Sterimol/L: 20.0037 
 
 Surface and Volume Properties
  Accessible surface: 610.152  Positive charged surface: 263.959  Negative charged surface: 346.193  Volume: 323.75
  Hydrophobic surface: 419.588  Hydrophilic surface: 190.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00721944
CHEMBRIDGE-ZINC02830842