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ENAMINE-ZINC07000598

 MMsINC code: MMs01717960
Type: Neutral
Formula: C22H22N2O4S
SMILES:   S1\C(=C\c2ccc(OC)cc2)\C(=O)N(CCNC(=O)c2ccc(cc2)CC)C1=O
InChI:   InChI=1/C22H22N2O4S/c1-3-15-4-8-17(9-5-15)20(25)23-12-13-24-21(26)19(29-22(24)27)14-16-6-10-18(28-2)11-7-16/h4-11,14H,3,12-13H2,1-2H3,(H,23,25)/b19-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.494 g/mol  logS: -5.96466  SlogP: 3.72387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207305  Sterimol/B1: 3.308  Sterimol/B2: 3.52212  Sterimol/B3: 3.60616
  Sterimol/B4: 5.5182  Sterimol/L: 24.6519 
 
 Surface and Volume Properties
  Accessible surface: 705.843  Positive charged surface: 420.474  Negative charged surface: 285.369  Volume: 385.125
  Hydrophobic surface: 522.045  Hydrophilic surface: 183.798
 
 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.