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ASINEX-ZINC03019844

 MMsINC code: MMs00283700
Type: Neutral
Formula: C22H21N3OS2
SMILES:   S\1\C(=C/2\Sc3c(N\2C)cccc3)\C(=O)N(CC=C)/C/1=N/c1cc(ccc1C)C
InChI:   InChI=1/C22H21N3OS2/c1-5-12-25-20(26)19(21-24(4)17-8-6-7-9-18(17)27-21)28-22(25)23-16-13-14(2)10-11-15(16)3/h5-11,13H,1,12H2,2-4H3/b21-19-,23-22-

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Potential Energy
Epot(MMFF94)=115.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.562 g/mol  logS: -6.68381  SlogP: 5.46354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495742  Sterimol/B1: 2.23854  Sterimol/B2: 2.52733  Sterimol/B3: 4.62723
  Sterimol/B4: 11.0748  Sterimol/L: 17.1133 
 
 Surface and Volume Properties
  Accessible surface: 666.116  Positive charged surface: 391.923  Negative charged surface: 274.194  Volume: 385.875
  Hydrophobic surface: 525.077  Hydrophilic surface: 141.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.