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ENAMINE-ZINC04936343

 MMsINC code: MMs01567179
Type: Neutral
Formula: C22H20N4OS
SMILES:   S(C(C(=O)c1c2c([nH]c1)cccc2)c1ccccc1)c1nnc(n1CC=C)C
InChI:   InChI=1/C22H20N4OS/c1-3-13-26-15(2)24-25-22(26)28-21(16-9-5-4-6-10-16)20(27)18-14-23-19-12-8-7-11-17(18)19/h3-12,14,21,23H,1,13H2,2H3/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=83.6707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.495 g/mol  logS: -6.1461  SlogP: 5.33202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111799  Sterimol/B1: 2.99987  Sterimol/B2: 5.87074  Sterimol/B3: 6.04919
  Sterimol/B4: 6.77866  Sterimol/L: 17.2754 
 
 Surface and Volume Properties
  Accessible surface: 652.011  Positive charged surface: 355.018  Negative charged surface: 291.45  Volume: 373.375
  Hydrophobic surface: 489.423  Hydrophilic surface: 162.588
 
 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.