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AURORAFEINCHEMIE-ZINC02625140

 MMsINC code: MMs00455190
Type: Neutral
Formula: C22H24N4O2S
SMILES:   S(CCC(NC(=O)c1ccc(N2CCCC2=O)cc1)c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C22H24N4O2S/c1-29-14-12-19(21-23-17-5-2-3-6-18(17)24-21)25-22(28)15-8-10-16(11-9-15)26-13-4-7-20(26)27/h2-3,5-6,8-11,19H,4,7,12-14H2,1H3,(H,23,24)(H,25,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.526 g/mol  logS: -5.07271  SlogP: 4.0094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329268  Sterimol/B1: 2.33996  Sterimol/B2: 2.64257  Sterimol/B3: 4.29973
  Sterimol/B4: 12.2304  Sterimol/L: 19.4244 
 
 Surface and Volume Properties
  Accessible surface: 702.428  Positive charged surface: 419.317  Negative charged surface: 283.11  Volume: 387.125
  Hydrophobic surface: 574.511  Hydrophilic surface: 127.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.