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ENAMINE-ZINC05866790

 MMsINC code: MMs01643755
Type: Neutral
Formula: C22H23N3O3S
SMILES:   S(=O)(=O)(N(C)C)c1cc(NC(=O)c2c3CCCc3nc3c2cccc3)ccc1C
InChI:   InChI=1/C22H23N3O3S/c1-14-11-12-15(13-20(14)29(27,28)25(2)3)23-22(26)21-16-7-4-5-9-18(16)24-19-10-6-8-17(19)21/h4-5,7,9,11-13H,6,8,10H2,1-3H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.51 g/mol  logS: -4.59103  SlogP: 3.53446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115232  Sterimol/B1: 2.97914  Sterimol/B2: 5.69849  Sterimol/B3: 6.29171
  Sterimol/B4: 6.63066  Sterimol/L: 16.6372 
 
 Surface and Volume Properties
  Accessible surface: 649.631  Positive charged surface: 410.397  Negative charged surface: 235.247  Volume: 378
  Hydrophobic surface: 544.734  Hydrophilic surface: 104.897
 
 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.