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PUBCHEM-ZINC00639888

 MMsINC code: MMs02717870
Type: Neutral
Formula: C13H14BrNO2S2
SMILES:   Brc1sc(S(=O)(=O)Nc2c(cccc2C)CC)cc1
InChI:   InChI=1/C13H14BrNO2S2/c1-3-10-6-4-5-9(2)13(10)15-19(16,17)12-8-7-11(14)18-12/h4-8,15H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.296 g/mol  logS: -5.24954  SlogP: 4.18219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282424  Sterimol/B1: 3.09761  Sterimol/B2: 3.17223  Sterimol/B3: 6.17159
  Sterimol/B4: 6.33178  Sterimol/L: 11.602 
 
 Surface and Volume Properties
  Accessible surface: 477.986  Positive charged surface: 211.96  Negative charged surface: 266.026  Volume: 276.125
  Hydrophobic surface: 408.235  Hydrophilic surface: 69.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.