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ASINEX-ZINC00288610

 MMsINC code: MMs00109776
Type: Neutral
Formula: C11H14BrNO2S
SMILES:   Brc1ccc(S(=O)(=O)NC2CCCC2)cc1
InChI:   InChI=1/C11H14BrNO2S/c12-9-5-7-11(8-6-9)16(14,15)13-10-3-1-2-4-10/h5-8,10,13H,1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.99494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.208 g/mol  logS: -3.26917  SlogP: 2.67  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160895  Sterimol/B1: 2.5612  Sterimol/B2: 3.95838  Sterimol/B3: 4.47503
  Sterimol/B4: 5.18153  Sterimol/L: 13.8221 
 
 Surface and Volume Properties
  Accessible surface: 467.052  Positive charged surface: 230.201  Negative charged surface: 236.851  Volume: 239.375
  Hydrophobic surface: 393.394  Hydrophilic surface: 73.658
 
 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.