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ENAMINE-ZINC03340394

 MMsINC code: MMs01382772
Type: Neutral
Formula: C22H26N2O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1C)C(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C22H26N2O4S/c1-16-9-10-18(15-21(16)29(26,27)24-11-13-28-14-12-24)22(25)23-20-8-4-6-17-5-2-3-7-19(17)20/h2-3,5,7,9-10,15,20H,4,6,8,11-14H2,1H3,(H,23,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.526 g/mol  logS: -4.56528  SlogP: 2.91879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858428  Sterimol/B1: 2.54318  Sterimol/B2: 4.50394  Sterimol/B3: 5.15676
  Sterimol/B4: 6.56507  Sterimol/L: 18.5443 
 
 Surface and Volume Properties
  Accessible surface: 657.527  Positive charged surface: 422.173  Negative charged surface: 235.355  Volume: 382.125
  Hydrophobic surface: 564.77  Hydrophilic surface: 92.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.