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ENAMINE-ZINC02630367

 MMsINC code: MMs01261764
Type: Neutral
Formula: C22H27N3O4S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(=O)N\N=C\c1ccccc1OC(C)C
InChI:   InChI=1/C22H27N3O4S/c1-17(2)29-21-12-5-4-9-19(21)16-23-24-22(26)18-10-8-11-20(15-18)30(27,28)25-13-6-3-7-14-25/h4-5,8-12,15-17H,3,6-7,13-14H2,1-2H3,(H,24,26)/b23-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.541 g/mol  logS: -4.91066  SlogP: 3.4123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401823  Sterimol/B1: 2.53276  Sterimol/B2: 2.9263  Sterimol/B3: 5.41562
  Sterimol/B4: 8.71183  Sterimol/L: 19.893 
 
 Surface and Volume Properties
  Accessible surface: 720.599  Positive charged surface: 469.145  Negative charged surface: 251.454  Volume: 405.25
  Hydrophobic surface: 567.422  Hydrophilic surface: 153.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.