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ENAMINE-ZINC05120589

 MMsINC code: MMs01589733
Type: Neutral
Formula: C14H12BrNO2S
SMILES:   Brc1ccccc1S(=O)(=O)N1CCc2c1cccc2
InChI:   InChI=1/C14H12BrNO2S/c15-12-6-2-4-8-14(12)19(17,18)16-10-9-11-5-1-3-7-13(11)16/h1-8H,9-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.225 g/mol  logS: -4.39656  SlogP: 3.20047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164616  Sterimol/B1: 2.62001  Sterimol/B2: 3.0766  Sterimol/B3: 5.0434
  Sterimol/B4: 6.83702  Sterimol/L: 12.1228 
 
 Surface and Volume Properties
  Accessible surface: 467.78  Positive charged surface: 218.311  Negative charged surface: 249.47  Volume: 261
  Hydrophobic surface: 418.479  Hydrophilic surface: 49.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.