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CHEMBRIDGE-ZINC01184366

 MMsINC code: MMs00683145
Type: Neutral
Formula: C22H20N2O4S
SMILES:   S1\C(=C/C=C/c2ccccc2)\C(=O)N(CCCC(=O)Nc2cc(O)ccc2)C1=O
InChI:   InChI=1/C22H20N2O4S/c25-18-11-5-10-17(15-18)23-20(26)13-6-14-24-21(27)19(29-22(24)28)12-4-9-16-7-2-1-3-8-16/h1-5,7-12,15,25H,6,13-14H2,(H,23,26)/b9-4+,19-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.478 g/mol  logS: -5.52211  SlogP: 4.4036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374485  Sterimol/B1: 3.36633  Sterimol/B2: 3.44987  Sterimol/B3: 4.44453
  Sterimol/B4: 6.08959  Sterimol/L: 23.5308 
 
 Surface and Volume Properties
  Accessible surface: 715.706  Positive charged surface: 383.212  Negative charged surface: 332.494  Volume: 377.625
  Hydrophobic surface: 509.272  Hydrophilic surface: 206.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.