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CHEMSTAR-ZINC04082163

 MMsINC code: MMs01100574
Type: Neutral
Formula: C22H22ClN3OS2
SMILES:   Clc1cc(\N=C\2/S\C(=C\3/Sc4c(N/3CC)cccc4)\C(=O)N/2CCCC)ccc1
InChI:   InChI=1/C22H22ClN3OS2/c1-3-5-13-26-20(27)19(29-22(26)24-16-10-8-9-15(23)14-16)21-25(4-2)17-11-6-7-12-18(17)28-21/h6-12,14H,3-5,13H2,1-2H3/b21-19-,24-22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.023 g/mol  logS: -7.65889  SlogP: 6.5043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673687  Sterimol/B1: 2.37777  Sterimol/B2: 3.87506  Sterimol/B3: 4.32593
  Sterimol/B4: 11.6544  Sterimol/L: 16.8556 
 
 Surface and Volume Properties
  Accessible surface: 696.786  Positive charged surface: 378.687  Negative charged surface: 318.099  Volume: 403.625
  Hydrophobic surface: 561.861  Hydrophilic surface: 134.925
 
 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.