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ENAMINE-ZINC06650158

 MMsINC code: MMs01691151
Type: Tautomer
Formula: C17H21BrN2O3S
SMILES:   Brc1cc(S(=O)(=O)NCC(N(C)C)c2ccc(OC)cc2)ccc1
InChI:   InChI=1/C17H21BrN2O3S/c1-20(2)17(13-7-9-15(23-3)10-8-13)12-19-24(21,22)16-6-4-5-14(18)11-16/h4-11,17,19H,12H2,1-3H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.336 g/mol  logS: -4.02942  SlogP: 3.1344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161699  Sterimol/B1: 2.51363  Sterimol/B2: 3.26439  Sterimol/B3: 6.31328
  Sterimol/B4: 7.93332  Sterimol/L: 14.9726 
 
 Surface and Volume Properties
  Accessible surface: 607.926  Positive charged surface: 345.126  Negative charged surface: 262.801  Volume: 342.875
  Hydrophobic surface: 517.622  Hydrophilic surface: 90.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01691150
ENAMINE-ZINC06650158