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ASINEX-ZINC05007603

 MMsINC code: MMs00434898
Type: Neutral
Formula: C22H28N2O4S
SMILES:   S(=O)(=O)(N(CC(=O)NC1CCCCC1O)c1ccc(cc1)C)c1ccc(cc1)C
InChI:   InChI=1/C22H28N2O4S/c1-16-7-11-18(12-8-16)24(29(27,28)19-13-9-17(2)10-14-19)15-22(26)23-20-5-3-4-6-21(20)25/h7-14,20-21,25H,3-6,15H2,1-2H3,(H,23,26)/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.542 g/mol  logS: -4.99609  SlogP: 2.91844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091149  Sterimol/B1: 2.0218  Sterimol/B2: 4.06639  Sterimol/B3: 4.60667
  Sterimol/B4: 11.5839  Sterimol/L: 17.6467 
 
 Surface and Volume Properties
  Accessible surface: 701.943  Positive charged surface: 451.846  Negative charged surface: 250.097  Volume: 396.75
  Hydrophobic surface: 582.744  Hydrophilic surface: 119.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.