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ENAMINE-ZINC04240148

 MMsINC code: MMs01536589
Type: Neutral
Formula: C14H16N4O2S
SMILES:   S(C(C(=O)NC(=O)NC)C)c1nc(nc2c1cccc2)C
InChI:   InChI=1/C14H16N4O2S/c1-8(12(19)18-14(20)15-3)21-13-10-6-4-5-7-11(10)16-9(2)17-13/h4-8H,1-3H3,(H2,15,18,19,20)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.374 g/mol  logS: -4.18768  SlogP: 1.87442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292058  Sterimol/B1: 1.969  Sterimol/B2: 2.30341  Sterimol/B3: 4.12233
  Sterimol/B4: 8.55748  Sterimol/L: 17.4024 
 
 Surface and Volume Properties
  Accessible surface: 545.408  Positive charged surface: 350.168  Negative charged surface: 189.93  Volume: 279.625
  Hydrophobic surface: 368.332  Hydrophilic surface: 177.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.