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ASINEX-ZINC00061916

 MMsINC code: MMs00067154
Type: Neutral
Formula: C14H16N2O3S
SMILES:   S=C1NC(C(C(=O)C)=C(N1)C)c1cc(OC)c(O)cc1
InChI:   InChI=1/C14H16N2O3S/c1-7-12(8(2)17)13(16-14(20)15-7)9-4-5-10(18)11(6-9)19-3/h4-6,13,18H,1-3H3,(H2,15,16,20)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.359 g/mol  logS: -3.35317  SlogP: 1.8781  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.21149  Sterimol/B1: 2.54204  Sterimol/B2: 4.55777  Sterimol/B3: 5.87498
  Sterimol/B4: 5.95358  Sterimol/L: 12.8149 
 
 Surface and Volume Properties
  Accessible surface: 502.346  Positive charged surface: 297.443  Negative charged surface: 204.903  Volume: 269.25
  Hydrophobic surface: 301.47  Hydrophilic surface: 200.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.