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MAYBRIDGE-ZINC00126328

 MMsINC code: MMs02136362
Type: Neutral
Formula: C13H15BrN2O2S
SMILES:   Brc1c(n(nc1C)CCS(=O)(=O)c1ccccc1)C
InChI:   InChI=1/C13H15BrN2O2S/c1-10-13(14)11(2)16(15-10)8-9-19(17,18)12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.245 g/mol  logS: -3.36713  SlogP: 3.00274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106102  Sterimol/B1: 2.4611  Sterimol/B2: 3.44322  Sterimol/B3: 5.0077
  Sterimol/B4: 6.54186  Sterimol/L: 14.8008 
 
 Surface and Volume Properties
  Accessible surface: 528.484  Positive charged surface: 251.372  Negative charged surface: 277.112  Volume: 278.25
  Hydrophobic surface: 451.512  Hydrophilic surface: 76.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.