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ENAMINE-ZINC03563404

 MMsINC code: MMs01510097
Type: Neutral
Formula: C22H21NO4S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(OCc1c2c(ccc1)cccc2)=O
InChI:   InChI=1/C22H21NO4S/c24-22(27-16-19-10-5-8-17-7-1-2-12-21(17)19)18-9-6-11-20(15-18)28(25,26)23-13-3-4-14-23/h1-2,5-12,15H,3-4,13-14,16H2

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Potential Energy
Epot(MMFF94)=70.5105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.479 g/mol  logS: -5.87833  SlogP: 4.2477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457305  Sterimol/B1: 3.22363  Sterimol/B2: 3.78971  Sterimol/B3: 4.55758
  Sterimol/B4: 6.92668  Sterimol/L: 18.9976 
 
 Surface and Volume Properties
  Accessible surface: 658.606  Positive charged surface: 364.548  Negative charged surface: 282.987  Volume: 365.875
  Hydrophobic surface: 561.061  Hydrophilic surface: 97.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.