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ENAMINE-ZINC02638228

 MMsINC code: MMs01267111
Type: Neutral
Formula: C21H19N5O2S
SMILES:   s1cccc1-c1nc2n(nc(c2c(c1)C(=O)N1CCOCC1)C)-c1ncccc1
InChI:   InChI=1/C21H19N5O2S/c1-14-19-15(21(27)25-8-10-28-11-9-25)13-16(17-5-4-12-29-17)23-20(19)26(24-14)18-6-2-3-7-22-18/h2-7,12-13H,8-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.482 g/mol  logS: -5.08025  SlogP: 3.32482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765594  Sterimol/B1: 2.45502  Sterimol/B2: 2.88069  Sterimol/B3: 5.22495
  Sterimol/B4: 11.5049  Sterimol/L: 16.577 
 
 Surface and Volume Properties
  Accessible surface: 640.574  Positive charged surface: 399.396  Negative charged surface: 237.162  Volume: 369.25
  Hydrophobic surface: 569.776  Hydrophilic surface: 70.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.