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CHEMDIV-ZINC03047989

 MMsINC code: MMs00907990
Type: Neutral
Formula: C21H21BrN2O4S
SMILES:   Brc1ccccc1NC(=O)c1oc2c(cc(S(=O)(=O)N3CCCCC3)cc2)c1C
InChI:   InChI=1/C21H21BrN2O4S/c1-14-16-13-15(29(26,27)24-11-5-2-6-12-24)9-10-19(16)28-20(14)21(25)23-18-8-4-3-7-17(18)22/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=67.1324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.379 g/mol  logS: -6.87169  SlogP: 4.93062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493874  Sterimol/B1: 1.969  Sterimol/B2: 3.57315  Sterimol/B3: 4.65315
  Sterimol/B4: 7.44695  Sterimol/L: 20.276 
 
 Surface and Volume Properties
  Accessible surface: 687.716  Positive charged surface: 375.486  Negative charged surface: 306.579  Volume: 392.75
  Hydrophobic surface: 601.851  Hydrophilic surface: 85.865
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.