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ENAMINE-ZINC06552749

 MMsINC code: MMs01672565
Type: Neutral
Formula: C14H11N3O3S
SMILES:   s1c2c(nc1CN1C(=O)C(=O)N(CC=C)C1=O)cccc2
InChI:   InChI=1/C14H11N3O3S/c1-2-7-16-12(18)13(19)17(14(16)20)8-11-15-9-5-3-4-6-10(9)21-11/h2-6H,1,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.9886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.326 g/mol  logS: -3.09687  SlogP: 2.0395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772481  Sterimol/B1: 2.43058  Sterimol/B2: 3.61368  Sterimol/B3: 4.05996
  Sterimol/B4: 6.68691  Sterimol/L: 15.7102 
 
 Surface and Volume Properties
  Accessible surface: 517.325  Positive charged surface: 271.487  Negative charged surface: 245.837  Volume: 261.5
  Hydrophobic surface: 319.515  Hydrophilic surface: 197.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.