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ENAMINE-ZINC03231982

 MMsINC code: MMs01319669
Type: Neutral
Formula: C21H23N5O2S
SMILES:   S(=O)(=O)(N\N=C\c1c(nn(c1N1CCCC1)-c1ccccc1)C)c1ccccc1
InChI:   InChI=1/C21H23N5O2S/c1-17-20(16-22-24-29(27,28)19-12-6-3-7-13-19)21(25-14-8-9-15-25)26(23-17)18-10-4-2-5-11-18/h2-7,10-13,16,24H,8-9,14-15H2,1H3/b22-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.514 g/mol  logS: -4.77099  SlogP: 3.09332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905839  Sterimol/B1: 3.09065  Sterimol/B2: 3.25932  Sterimol/B3: 5.53974
  Sterimol/B4: 8.0167  Sterimol/L: 17.0535 
 
 Surface and Volume Properties
  Accessible surface: 653.974  Positive charged surface: 380.553  Negative charged surface: 273.421  Volume: 381.125
  Hydrophobic surface: 532.41  Hydrophilic surface: 121.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.