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ASINEX-ZINC04282009

 MMsINC code: MMs00322591
Type: Neutral
Formula: C22H20N2O2S
SMILES:   s1cccc1C1=NN2C(C1)c1c(OC2c2ccc(OCC)cc2)cccc1
InChI:   InChI=1/C22H20N2O2S/c1-2-25-16-11-9-15(10-12-16)22-24-19(17-6-3-4-7-20(17)26-22)14-18(23-24)21-8-5-13-27-21/h3-13,19,22H,2,14H2,1H3/t19-,22+/m0/s1

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Potential Energy
Epot(MMFF94)=110.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.48 g/mol  logS: -5.3882  SlogP: 5.5801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110905  Sterimol/B1: 2.91185  Sterimol/B2: 3.4518  Sterimol/B3: 5.26456
  Sterimol/B4: 9.41555  Sterimol/L: 17.5603 
 
 Surface and Volume Properties
  Accessible surface: 641.649  Positive charged surface: 369.973  Negative charged surface: 271.676  Volume: 358.75
  Hydrophobic surface: 586.13  Hydrophilic surface: 55.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.