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ASINEX-ZINC00851132

 MMsINC code: MMs00192569
Type: Neutral
Formula: C22H18N2O2S
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(cc2)C)\C(=O)N=C1NCc1ccccc1
InChI:   InChI=1/C22H18N2O2S/c1-15-7-9-17(10-8-15)19-12-11-18(26-19)13-20-21(25)24-22(27-20)23-14-16-5-3-2-4-6-16/h2-13H,14H2,1H3,(H,23,24,25)/b20-13+

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Potential Energy
Epot(MMFF94)=69.7782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.464 g/mol  logS: -7.574  SlogP: 5.28152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212301  Sterimol/B1: 2.2452  Sterimol/B2: 3.58649  Sterimol/B3: 3.68542
  Sterimol/B4: 9.68928  Sterimol/L: 20.0804 
 
 Surface and Volume Properties
  Accessible surface: 658.268  Positive charged surface: 364.021  Negative charged surface: 294.246  Volume: 357.25
  Hydrophobic surface: 548.437  Hydrophilic surface: 109.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.