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ENAMINE-ZINC04501071

 MMsINC code: MMs01543538
Type: Neutral
Formula: C14H16N4O3S
SMILES:   S(CC(=O)NC(OCC)=O)c1nncn1-c1ccccc1C
InChI:   InChI=1/C14H16N4O3S/c1-3-21-14(20)16-12(19)8-22-13-17-15-9-18(13)11-7-5-4-6-10(11)2/h4-7,9H,3,8H2,1-2H3,(H,16,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.373 g/mol  logS: -4.44877  SlogP: 1.94052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503632  Sterimol/B1: 3.87574  Sterimol/B2: 4.26567  Sterimol/B3: 4.28872
  Sterimol/B4: 5.39717  Sterimol/L: 17.8853 
 
 Surface and Volume Properties
  Accessible surface: 570.43  Positive charged surface: 352.069  Negative charged surface: 218.362  Volume: 290.125
  Hydrophobic surface: 385.172  Hydrophilic surface: 185.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.