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ENAMINE-ZINC03270008

 MMsINC code: MMs01341983
Type: Neutral
Formula: C19H22N2O5S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccccc1C(OCC(=O)NC1CCCCC1)=O
InChI:   InChI=1/C19H22N2O5S2/c22-17(20-14-7-2-1-3-8-14)13-26-19(23)15-9-4-5-10-16(15)21-28(24,25)18-11-6-12-27-18/h4-6,9-12,14,21H,1-3,7-8,13H2,(H,20,22)

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Potential Energy
Epot(MMFF94)=69.7283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.526 g/mol  logS: -5.03717  SlogP: 3.1546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612017  Sterimol/B1: 2.21574  Sterimol/B2: 3.38683  Sterimol/B3: 5.80816
  Sterimol/B4: 8.72966  Sterimol/L: 18.4394 
 
 Surface and Volume Properties
  Accessible surface: 674.963  Positive charged surface: 399.953  Negative charged surface: 275.01  Volume: 371.375
  Hydrophobic surface: 532.975  Hydrophilic surface: 141.988
 
 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.