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ENAMINE-ZINC03432735

 MMsINC code: MMs01438612
Type: Neutral
Formula: C22H27N3O5S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(=O)NNC(=O)CCc1ccc(OC)cc1
InChI:   InChI=1/C22H27N3O5S/c1-30-19-11-8-17(9-12-19)10-13-21(26)23-24-22(27)18-6-5-7-20(16-18)31(28,29)25-14-3-2-4-15-25/h5-9,11-12,16H,2-4,10,13-15H2,1H3,(H,23,26)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.54 g/mol  logS: -4.24488  SlogP: 2.26357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262554  Sterimol/B1: 3.42467  Sterimol/B2: 3.75679  Sterimol/B3: 4.88826
  Sterimol/B4: 6.87709  Sterimol/L: 24.198 
 
 Surface and Volume Properties
  Accessible surface: 756.867  Positive charged surface: 488.844  Negative charged surface: 268.023  Volume: 409.625
  Hydrophobic surface: 588.54  Hydrophilic surface: 168.327
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.