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ENAMINE-ZINC03430691

 MMsINC code: MMs01437363
Type: Neutral
Formula: C23H28N2O6S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1OC)\C=C\C(=O)NCCc1ccc(OC)cc1
InChI:   InChI=1/C23H28N2O6S/c1-29-20-7-3-18(4-8-20)11-12-24-23(26)10-6-19-5-9-21(30-2)22(17-19)32(27,28)25-13-15-31-16-14-25/h3-10,17H,11-16H2,1-2H3,(H,24,26)/b10-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.551 g/mol  logS: -4.172  SlogP: 2.09677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232544  Sterimol/B1: 2.88921  Sterimol/B2: 3.72101  Sterimol/B3: 4.56956
  Sterimol/B4: 7.2636  Sterimol/L: 24.6422 
 
 Surface and Volume Properties
  Accessible surface: 774.531  Positive charged surface: 537.23  Negative charged surface: 237.301  Volume: 428.375
  Hydrophobic surface: 644.597  Hydrophilic surface: 129.934
 
 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.