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ENAMINE-ZINC03517377

 MMsINC code: MMs01486933
Type: Neutral
Formula: C21H23NO5S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(OCC(=O)c1cc(ccc1C)C)=O
InChI:   InChI=1/C21H23NO5S/c1-15-8-9-16(2)19(12-15)20(23)14-27-21(24)17-6-5-7-18(13-17)28(25,26)22-10-3-4-11-22/h5-9,12-13H,3-4,10-11,14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.483 g/mol  logS: -5.27964  SlogP: 3.12764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407343  Sterimol/B1: 2.05381  Sterimol/B2: 4.02252  Sterimol/B3: 4.29224
  Sterimol/B4: 8.5216  Sterimol/L: 19.1654 
 
 Surface and Volume Properties
  Accessible surface: 675.233  Positive charged surface: 411.085  Negative charged surface: 264.148  Volume: 371
  Hydrophobic surface: 555.994  Hydrophilic surface: 119.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.