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ENAMINE-ZINC03373729

 MMsINC code: MMs01403188
Type: Neutral
Formula: C15H15BrN2O2S
SMILES:   Brc1ccc(cc1)\C=N\NS(=O)(=O)c1cc(ccc1C)C
InChI:   InChI=1/C15H15BrN2O2S/c1-11-3-4-12(2)15(9-11)21(19,20)18-17-10-13-5-7-14(16)8-6-13/h3-10,18H,1-2H3/b17-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.267 g/mol  logS: -5.23742  SlogP: 3.37834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131307  Sterimol/B1: 2.1273  Sterimol/B2: 4.33592  Sterimol/B3: 4.50787
  Sterimol/B4: 7.66798  Sterimol/L: 14.3783 
 
 Surface and Volume Properties
  Accessible surface: 561.956  Positive charged surface: 255.277  Negative charged surface: 306.679  Volume: 298.875
  Hydrophobic surface: 465.61  Hydrophilic surface: 96.346
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.