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PUBCHEM-ZINC06656125

 MMsINC code: MMs03835845
Type: Neutral
Formula: C22H22N2O4S
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(cc2)C(OCC)=O)\C(=O)N=C1N1CCCCC1
InChI:   InChI=1/C22H22N2O4S/c1-2-27-21(26)16-8-6-15(7-9-16)18-11-10-17(28-18)14-19-20(25)23-22(29-19)24-12-4-3-5-13-24/h6-11,14H,2-5,12-13H2,1H3/b19-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.494 g/mol  logS: -6.68928  SlogP: 4.5795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115677  Sterimol/B1: 3.1971  Sterimol/B2: 3.35947  Sterimol/B3: 3.58871
  Sterimol/B4: 8.39873  Sterimol/L: 21.7579 
 
 Surface and Volume Properties
  Accessible surface: 704.24  Positive charged surface: 460.143  Negative charged surface: 244.097  Volume: 384.125
  Hydrophobic surface: 546.501  Hydrophilic surface: 157.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.