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ENAMINE-ZINC03171010

 MMsINC code: MMs01294211
Type: Neutral
Formula: C22H22N4O2S2
SMILES:   s1cccc1S(=O)(=O)Nc1nc2c(nc1Nc1ccc(cc1)CCCC)cccc2
InChI:   InChI=1/C22H22N4O2S2/c1-2-3-7-16-11-13-17(14-12-16)23-21-22(25-19-9-5-4-8-18(19)24-21)26-30(27,28)20-10-6-15-29-20/h4-6,8-15H,2-3,7H2,1H3,(H,23,24)(H,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.576 g/mol  logS: -6.57335  SlogP: 5.57827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832551  Sterimol/B1: 3.17408  Sterimol/B2: 4.37965  Sterimol/B3: 5.77418
  Sterimol/B4: 7.97823  Sterimol/L: 18.8851 
 
 Surface and Volume Properties
  Accessible surface: 704.244  Positive charged surface: 397.413  Negative charged surface: 306.83  Volume: 399.375
  Hydrophobic surface: 560.065  Hydrophilic surface: 144.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.