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ENAMINE-ZINC06509177

 MMsINC code: MMs01665545
Type: Neutral
Formula: C20H17N5O2S
SMILES:   s1c2c(nc1CCC(=O)NNC(=O)c1[nH]nc(c1)-c1ccccc1)cccc2
InChI:   InChI=1/C20H17N5O2S/c26-18(10-11-19-21-14-8-4-5-9-17(14)28-19)24-25-20(27)16-12-15(22-23-16)13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,22,23)(H,24,26)(H,25,27)

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Potential Energy
Epot(MMFF94)=72.9291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.455 g/mol  logS: -5.02786  SlogP: 3.08017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146941  Sterimol/B1: 3.53825  Sterimol/B2: 3.94038  Sterimol/B3: 3.94554
  Sterimol/B4: 4.25234  Sterimol/L: 24.3836 
 
 Surface and Volume Properties
  Accessible surface: 686.279  Positive charged surface: 367.092  Negative charged surface: 319.187  Volume: 355.875
  Hydrophobic surface: 497.622  Hydrophilic surface: 188.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.