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ENAMINE-ZINC03556795

 MMsINC code: MMs01506825
Type: Neutral
Formula: C22H23BrN2O4S
SMILES:   Brc1cc2c(oc(C(=O)N3CCN(S(=O)(=O)c4cc(ccc4C)C)CC3)c2C)cc1
InChI:   InChI=1/C22H23BrN2O4S/c1-14-4-5-15(2)20(12-14)30(27,28)25-10-8-24(9-11-25)22(26)21-16(3)18-13-17(23)6-7-19(18)29-21/h4-7,12-13H,8-11H2,1-3H3

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Potential Energy
Epot(MMFF94)=120.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.406 g/mol  logS: -6.76526  SlogP: 4.26726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812193  Sterimol/B1: 2.48907  Sterimol/B2: 3.92943  Sterimol/B3: 4.60864
  Sterimol/B4: 8.34476  Sterimol/L: 18.5762 
 
 Surface and Volume Properties
  Accessible surface: 694.983  Positive charged surface: 370.438  Negative charged surface: 318.511  Volume: 408.25
  Hydrophobic surface: 618.073  Hydrophilic surface: 76.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.