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ASINEX-ZINC04938394

 MMsINC code: MMs00406271
Type: Neutral
Formula: C22H22N2O3S
SMILES:   S(=O)(=O)(N1CCCC1C(=O)NCc1ccccc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C22H22N2O3S/c25-22(23-16-17-7-2-1-3-8-17)21-11-6-14-24(21)28(26,27)20-13-12-18-9-4-5-10-19(18)15-20/h1-5,7-10,12-13,15,21H,6,11,14,16H2,(H,23,25)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.495 g/mol  logS: -5.66917  SlogP: 3.5757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691407  Sterimol/B1: 3.09261  Sterimol/B2: 3.92752  Sterimol/B3: 4.88287
  Sterimol/B4: 7.59561  Sterimol/L: 17.8377 
 
 Surface and Volume Properties
  Accessible surface: 658.401  Positive charged surface: 372.892  Negative charged surface: 275.55  Volume: 369.625
  Hydrophobic surface: 578.414  Hydrophilic surface: 79.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.