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ENAMINE-ZINC02649520

 MMsINC code: MMs01274391
Type: Neutral
Formula: C22H25N3O4S
SMILES:   S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(=O)NCC(N(C)C)c1ccccc1
InChI:   InChI=1/C22H25N3O4S/c1-25(2)21(17-7-4-3-5-8-17)16-23-22(26)18-10-12-20(13-11-18)30(27,28)24-15-19-9-6-14-29-19/h3-14,21,24H,15-16H2,1-2H3,(H,23,26)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.525 g/mol  logS: -4.55425  SlogP: 3.1527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626653  Sterimol/B1: 2.87937  Sterimol/B2: 3.62135  Sterimol/B3: 4.7775
  Sterimol/B4: 7.13713  Sterimol/L: 21.1415 
 
 Surface and Volume Properties
  Accessible surface: 728.007  Positive charged surface: 418.999  Negative charged surface: 309.009  Volume: 400.375
  Hydrophobic surface: 588.177  Hydrophilic surface: 139.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs01274392
ENAMINE-ZINC02649520