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CHEMDIV-ZINC02940564

 MMsINC code: MMs00895262
Type: Neutral
Formula: C21H25BrN2O3S
SMILES:   Brc1ccc(S(=O)(=O)CCC(=O)NC2CCN(CC2)Cc2ccccc2)cc1
InChI:   InChI=1/C21H25BrN2O3S/c22-18-6-8-20(9-7-18)28(26,27)15-12-21(25)23-19-10-13-24(14-11-19)16-17-4-2-1-3-5-17/h1-9,19H,10-16H2,(H,23,25)

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Potential Energy
Epot(MMFF94)=50.6787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.412 g/mol  logS: -4.88862  SlogP: 3.6601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442935  Sterimol/B1: 2.64308  Sterimol/B2: 3.6322  Sterimol/B3: 4.79626
  Sterimol/B4: 7.4802  Sterimol/L: 21.471 
 
 Surface and Volume Properties
  Accessible surface: 725.631  Positive charged surface: 397.017  Negative charged surface: 328.614  Volume: 400.625
  Hydrophobic surface: 622.091  Hydrophilic surface: 103.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00895263
CHEMDIV-ZINC02940564