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ASINEX-ZINC00932976

MMsINC code: MMs00225619

Type: Neutral
Formula: C22H22N2O2S
SMILES:   S(CC(=O)N1c2c(CC1C)cccc2)c1nc2cc(OC)ccc2cc1C
InChI:   InChI=1/C22H22N2O2S/c1-14-10-16-8-9-18(26-3)12-19(16)23-22(14)27-13-21(25)24-15(2)11-17-6-4-5-7-20(17)24/h4-10,12,15H,11,13H2,1-3H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=113.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.496 g/mol  logS: -5.91845  SlogP: 4.62169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175133  Sterimol/B1: 1.97411  Sterimol/B2: 2.55766  Sterimol/B3: 3.46093
  Sterimol/B4: 10.6696  Sterimol/L: 15.9236 
 
 Surface and Volume Properties
  Accessible surface: 632.616  Positive charged surface: 390.936  Negative charged surface: 236.089  Volume: 366.625
  Hydrophobic surface: 533.645  Hydrophilic surface: 98.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.