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ENAMINE-ZINC04891326

 MMsINC code: MMs01562197
Type: Neutral
Formula: C20H21N5O2S
SMILES:   S(CC(=O)NC(=O)NC(C)C)c1nc(Nc2ccccc2)c2c(n1)cccc2
InChI:   InChI=1/C20H21N5O2S/c1-13(2)21-19(27)24-17(26)12-28-20-23-16-11-7-6-10-15(16)18(25-20)22-14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3,(H,22,23,25)(H2,21,24,26,27)

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Potential Energy
Epot(MMFF94)=55.5865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.487 g/mol  logS: -6.74466  SlogP: 3.6997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172322  Sterimol/B1: 2.13129  Sterimol/B2: 4.45664  Sterimol/B3: 5.4744
  Sterimol/B4: 8.34979  Sterimol/L: 19.7208 
 
 Surface and Volume Properties
  Accessible surface: 696.226  Positive charged surface: 416.315  Negative charged surface: 274.17  Volume: 370.375
  Hydrophobic surface: 486.077  Hydrophilic surface: 210.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.