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ENAMINE-ZINC03441911

 MMsINC code: MMs01444684
Type: Tautomer
Formula: C21H27BrN2O3S
SMILES:   Brc1cc(S(=O)(=O)Nc2ccccc2CN(C)C2CCCCC2)ccc1OC
InChI:   InChI=1/C21H27BrN2O3S/c1-24(17-9-4-3-5-10-17)15-16-8-6-7-11-20(16)23-28(25,26)18-12-13-21(27-2)19(22)14-18/h6-8,11-14,17,23H,3-5,9-10,15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.428 g/mol  logS: -5.53008  SlogP: 5.2894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.290031  Sterimol/B1: 2.20217  Sterimol/B2: 4.76731  Sterimol/B3: 7.58007
  Sterimol/B4: 7.94923  Sterimol/L: 14.281 
 
 Surface and Volume Properties
  Accessible surface: 626.694  Positive charged surface: 383.567  Negative charged surface: 243.128  Volume: 401.25
  Hydrophobic surface: 550.313  Hydrophilic surface: 76.381
 
 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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01444683
ENAMINE-ZINC03441911