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ASINEX-ZINC00842957

 MMsINC code: MMs00188771
Type: Neutral
Formula: C21H26N2O4S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)CC(=O)NC1CCCC1)c1ccc(OC)cc1
InChI:   InChI=1/C21H26N2O4S/c1-27-19-11-13-20(14-12-19)28(25,26)23(15-17-7-3-2-4-8-17)16-21(24)22-18-9-5-6-10-18/h2-4,7-8,11-14,18H,5-6,9-10,15-16H2,1H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -4.24521  SlogP: 3.2113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121162  Sterimol/B1: 2.12434  Sterimol/B2: 2.39127  Sterimol/B3: 5.76953
  Sterimol/B4: 12.0191  Sterimol/L: 15.4097 
 
 Surface and Volume Properties
  Accessible surface: 666.485  Positive charged surface: 440.554  Negative charged surface: 225.931  Volume: 384.125
  Hydrophobic surface: 583.308  Hydrophilic surface: 83.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.