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COMGENEX-ZINC06802264

 MMsINC code: MMs01211701
Type: Neutral
Formula: C22H23N3O2S
SMILES:   S(Cc1cc(ccc1)C(O)=O)c1nc(cc(n1)N(CC)CC)-c1ccccc1
InChI:   InChI=1/C22H23N3O2S/c1-3-25(4-2)20-14-19(17-10-6-5-7-11-17)23-22(24-20)28-15-16-9-8-12-18(13-16)21(26)27/h5-14H,3-4,15H2,1-2H3,(H,26,27)

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Potential Energy
Epot(MMFF94)=50.6173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.511 g/mol  logS: -6.93645  SlogP: 5.2467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777456  Sterimol/B1: 3.14374  Sterimol/B2: 5.42479  Sterimol/B3: 5.76867
  Sterimol/B4: 9.07807  Sterimol/L: 17.7696 
 
 Surface and Volume Properties
  Accessible surface: 694.13  Positive charged surface: 405.948  Negative charged surface: 282.221  Volume: 383.25
  Hydrophobic surface: 474.919  Hydrophilic surface: 219.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules


MMs01211702
COMGENEX-ZINC06802264