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ENAMINE-ZINC03572201

 MMsINC code: MMs01514368
Type: Neutral
Formula: C20H19N5O2S
SMILES:   s1c(\C=N\NC(=O)c2ccncc2)c(nc1N1CCOCC1)-c1ccccc1
InChI:   InChI=1/C20H19N5O2S/c26-19(16-6-8-21-9-7-16)24-22-14-17-18(15-4-2-1-3-5-15)23-20(28-17)25-10-12-27-13-11-25/h1-9,14H,10-13H2,(H,24,26)/b22-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.471 g/mol  logS: -4.51837  SlogP: 2.8056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198912  Sterimol/B1: 2.52716  Sterimol/B2: 2.86507  Sterimol/B3: 3.26791
  Sterimol/B4: 11.0362  Sterimol/L: 18.4718 
 
 Surface and Volume Properties
  Accessible surface: 667.784  Positive charged surface: 443.082  Negative charged surface: 224.703  Volume: 360.625
  Hydrophobic surface: 538.219  Hydrophilic surface: 129.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.