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ENAMINE-ZINC03365040

 MMsINC code: MMs01398022
Type: Neutral
Formula: C23H23NO6S
SMILES:   S(=O)(=O)(N1CCCC1C(OCC1=CC(Oc2c1ccc(c2)C)=O)=O)c1ccc(cc1)C
InChI:   InChI=1/C23H23NO6S/c1-15-5-8-18(9-6-15)31(27,28)24-11-3-4-20(24)23(26)29-14-17-13-22(25)30-21-12-16(2)7-10-19(17)21/h5-10,12-13,20H,3-4,11,14H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.504 g/mol  logS: -6.39688  SlogP: 3.00234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803193  Sterimol/B1: 2.29112  Sterimol/B2: 4.8332  Sterimol/B3: 5.74557
  Sterimol/B4: 8.43704  Sterimol/L: 20.7205 
 
 Surface and Volume Properties
  Accessible surface: 715.471  Positive charged surface: 408.082  Negative charged surface: 307.389  Volume: 398.875
  Hydrophobic surface: 577.946  Hydrophilic surface: 137.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.