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ENAMINE-ZINC03548673

 MMsINC code: MMs01502233
Type: Neutral
Formula: C21H26N2O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1C)C(=O)Nc1c(cccc1C)CC
InChI:   InChI=1/C21H26N2O4S/c1-4-17-7-5-6-16(3)20(17)22-21(24)18-9-8-15(2)19(14-18)28(25,26)23-10-12-27-13-11-23/h5-9,14H,4,10-13H2,1-3H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -4.55654  SlogP: 3.13901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436145  Sterimol/B1: 2.75923  Sterimol/B2: 2.78031  Sterimol/B3: 4.54415
  Sterimol/B4: 7.31309  Sterimol/L: 17.963 
 
 Surface and Volume Properties
  Accessible surface: 641.158  Positive charged surface: 402.946  Negative charged surface: 238.212  Volume: 373.75
  Hydrophobic surface: 538.328  Hydrophilic surface: 102.83
 
 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: no related molecules available.