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COMGENEX-ZINC04420465

 MMsINC code: MMs01137999
Type: Neutral
Formula: C21H27N3O3S
SMILES:   s1cccc1C(=O)Nc1cc(C(=O)NCCCOCC)c(N2CCCC2)cc1
InChI:   InChI=1/C21H27N3O3S/c1-2-27-13-6-10-22-20(25)17-15-16(23-21(26)19-7-5-14-28-19)8-9-18(17)24-11-3-4-12-24/h5,7-9,14-15H,2-4,6,10-13H2,1H3,(H,22,25)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.531 g/mol  logS: -4.45908  SlogP: 3.757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328211  Sterimol/B1: 3.36707  Sterimol/B2: 3.47215  Sterimol/B3: 6.75173
  Sterimol/B4: 9.82632  Sterimol/L: 18.6029 
 
 Surface and Volume Properties
  Accessible surface: 726.802  Positive charged surface: 498.835  Negative charged surface: 227.968  Volume: 388.625
  Hydrophobic surface: 609.17  Hydrophilic surface: 117.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.