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ENAMINE-ZINC03238617

 MMsINC code: MMs01323414
Type: Neutral
Formula: C22H24N4O3S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(=O)N\N=C\c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C22H24N4O3S/c1-16-20(19-10-3-4-11-21(19)24-16)15-23-25-22(27)17-8-7-9-18(14-17)30(28,29)26-12-5-2-6-13-26/h3-4,7-11,14-15,24H,2,5-6,12-13H2,1H3,(H,25,27)/b23-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.525 g/mol  logS: -4.80915  SlogP: 3.41482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287006  Sterimol/B1: 2.25336  Sterimol/B2: 3.375  Sterimol/B3: 4.66999
  Sterimol/B4: 8.13663  Sterimol/L: 21.5102 
 
 Surface and Volume Properties
  Accessible surface: 707.936  Positive charged surface: 426.957  Negative charged surface: 275.164  Volume: 394.25
  Hydrophobic surface: 556.008  Hydrophilic surface: 151.928
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.