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ENAMINE-ZINC03297566

 MMsINC code: MMs01356781
Type: Neutral
Formula: C21H20N4O2S
SMILES:   s1c2c(nc1N(C(=O)C1=NN(C)C(=O)c3c1cccc3)CC(C)C)cccc2
InChI:   InChI=1/C21H20N4O2S/c1-13(2)12-25(21-22-16-10-6-7-11-17(16)28-21)20(27)18-14-8-4-5-9-15(14)19(26)24(3)23-18/h4-11,13H,12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.483 g/mol  logS: -5.9935  SlogP: 3.7752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440414  Sterimol/B1: 2.47005  Sterimol/B2: 4.1846  Sterimol/B3: 4.97888
  Sterimol/B4: 8.18918  Sterimol/L: 16.6298 
 
 Surface and Volume Properties
  Accessible surface: 614.719  Positive charged surface: 361.175  Negative charged surface: 253.544  Volume: 360
  Hydrophobic surface: 497.876  Hydrophilic surface: 116.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.