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ENAMINE-ZINC03477900

 MMsINC code: MMs01464417
Type: Neutral
Formula: C22H22N4OS
SMILES:   S(C(C(=O)c1c2c([nH]c1)c(ccc2)CC)c1ccccc1)c1nnc(n1C)C
InChI:   InChI=1/C22H22N4OS/c1-4-15-11-8-12-17-18(13-23-19(15)17)20(27)21(16-9-6-5-7-10-16)28-22-25-24-14(2)26(22)3/h5-13,21,23H,4H2,1-3H3/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=79.8326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.511 g/mol  logS: -6.32556  SlogP: 5.33819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123594  Sterimol/B1: 2.27168  Sterimol/B2: 3.81053  Sterimol/B3: 6.68165
  Sterimol/B4: 7.42223  Sterimol/L: 17.6824 
 
 Surface and Volume Properties
  Accessible surface: 657.802  Positive charged surface: 394.98  Negative charged surface: 257.265  Volume: 379.75
  Hydrophobic surface: 528.37  Hydrophilic surface: 129.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.