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ASINEX-ZINC00878919

 MMsINC code: MMs00204938
Type: Neutral
Formula: C22H24N2O3S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C1Nc2c(C3C1CC=C3)cccc2
InChI:   InChI=1/C22H24N2O3S/c25-28(26,24-12-14-27-15-13-24)17-10-8-16(9-11-17)22-20-6-3-5-18(20)19-4-1-2-7-21(19)23-22/h1-5,7-11,18,20,22-23H,6,12-15H2/t18-,20-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.511 g/mol  logS: -3.82562  SlogP: 3.6295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967065  Sterimol/B1: 2.90952  Sterimol/B2: 4.19532  Sterimol/B3: 5.14041
  Sterimol/B4: 5.45616  Sterimol/L: 17.6165 
 
 Surface and Volume Properties
  Accessible surface: 622.386  Positive charged surface: 407.983  Negative charged surface: 214.403  Volume: 369.375
  Hydrophobic surface: 509.565  Hydrophilic surface: 112.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.