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ENAMINE-ZINC03399554

 MMsINC code: MMs01419203
Type: Neutral
Formula: C22H24N2O4S
SMILES:   s1c2CCC(Cc2cc1C(OCC(=O)N(CCC#N)c1ccccc1OC)=O)C
InChI:   InChI=1/C22H24N2O4S/c1-15-8-9-19-16(12-15)13-20(29-19)22(26)28-14-21(25)24(11-5-10-23)17-6-3-4-7-18(17)27-2/h3-4,6-7,13,15H,5,8-9,11-12,14H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.51 g/mol  logS: -5.37742  SlogP: 3.98512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584374  Sterimol/B1: 4.52921  Sterimol/B2: 4.77016  Sterimol/B3: 5.07925
  Sterimol/B4: 6.72186  Sterimol/L: 19.7473 
 
 Surface and Volume Properties
  Accessible surface: 710.533  Positive charged surface: 456.014  Negative charged surface: 254.519  Volume: 391.75
  Hydrophobic surface: 537.835  Hydrophilic surface: 172.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.