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CHEMDIV-ZINC04361222

 MMsINC code: MMs00935019
Type: Neutral
Formula: C22H20N2OS
SMILES:   s1cccc1C1=NN2C(C1)c1c(OC2c2ccc(cc2)CC)cccc1
InChI:   InChI=1/C22H20N2OS/c1-2-15-9-11-16(12-10-15)22-24-19(17-6-3-4-7-20(17)25-22)14-18(23-24)21-8-5-13-26-21/h3-13,19,22H,2,14H2,1H3/t19-,22-/m0/s1

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Potential Energy
Epot(MMFF94)=115.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.481 g/mol  logS: -5.99975  SlogP: 5.74377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874586  Sterimol/B1: 2.34242  Sterimol/B2: 4.85813  Sterimol/B3: 5.30332
  Sterimol/B4: 8.83736  Sterimol/L: 15.5042 
 
 Surface and Volume Properties
  Accessible surface: 617.859  Positive charged surface: 341.69  Negative charged surface: 276.169  Volume: 351.875
  Hydrophobic surface: 574.946  Hydrophilic surface: 42.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.