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ENAMINE-ZINC03429609

 MMsINC code: MMs01436709
Type: Neutral
Formula: C22H29N5O4S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(nc1)N(CC(=O)Nc1ccc(NC(=O)C)cc1)CC
InChI:   InChI=1/C22H29N5O4S/c1-3-26(16-22(29)25-19-9-7-18(8-10-19)24-17(2)28)21-12-11-20(15-23-21)32(30,31)27-13-5-4-6-14-27/h7-12,15H,3-6,13-14,16H2,1-2H3,(H,24,28)(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.571 g/mol  logS: -3.56621  SlogP: 2.6796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469698  Sterimol/B1: 2.40497  Sterimol/B2: 4.0326  Sterimol/B3: 4.36389
  Sterimol/B4: 9.32002  Sterimol/L: 22.7853 
 
 Surface and Volume Properties
  Accessible surface: 759.483  Positive charged surface: 514.663  Negative charged surface: 244.82  Volume: 424.25
  Hydrophobic surface: 578.046  Hydrophilic surface: 181.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.