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ENAMINE-ZINC07061481

 MMsINC code: MMs01721788
Type: Neutral
Formula: C19H20N2O6S
SMILES:   S(=O)(=O)(NCc1occc1)c1ccc(cc1)\C=C\C(OCC(=O)NC1CC1)=O
InChI:   InChI=1/C19H20N2O6S/c22-18(21-15-6-7-15)13-27-19(23)10-5-14-3-8-17(9-4-14)28(24,25)20-12-16-2-1-11-26-16/h1-5,8-11,15,20H,6-7,12-13H2,(H,21,22)/b10-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.443 g/mol  logS: -4.35483  SlogP: 1.8595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329353  Sterimol/B1: 2.11168  Sterimol/B2: 2.36297  Sterimol/B3: 5.75152
  Sterimol/B4: 7.8096  Sterimol/L: 22.4972 
 
 Surface and Volume Properties
  Accessible surface: 713.152  Positive charged surface: 375.446  Negative charged surface: 337.706  Volume: 361.125
  Hydrophobic surface: 473.511  Hydrophilic surface: 239.641
 
 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.