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ENAMINE-ZINC03555725

 MMsINC code: MMs01506238
Type: Neutral
Formula: C17H17BrN2O3S
SMILES:   Brc1cc(ccc1)\C=C\C(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1
InChI:   InChI=1/C17H17BrN2O3S/c1-20(2)24(22,23)16-9-7-15(8-10-16)19-17(21)11-6-13-4-3-5-14(18)12-13/h3-12H,1-2H3,(H,19,21)/b11-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.304 g/mol  logS: -4.86464  SlogP: 3.3513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303562  Sterimol/B1: 2.14097  Sterimol/B2: 3.64083  Sterimol/B3: 4.17026
  Sterimol/B4: 6.81284  Sterimol/L: 19.2224 
 
 Surface and Volume Properties
  Accessible surface: 623.651  Positive charged surface: 317.605  Negative charged surface: 306.046  Volume: 336
  Hydrophobic surface: 521.23  Hydrophilic surface: 102.421
 
 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.