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ASINEX-ZINC00061849

 MMsINC code: MMs00067123
Type: Neutral
Formula: C14H16N2O3S
SMILES:   S=C1NC(C(C(OC)=O)=C(N1)C)c1ccc(OC)cc1
InChI:   InChI=1/C14H16N2O3S/c1-8-11(13(17)19-3)12(16-14(20)15-8)9-4-6-10(18-2)7-5-9/h4-7,12H,1-3H3,(H2,15,16,20)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.359 g/mol  logS: -3.78458  SlogP: 1.7565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186038  Sterimol/B1: 2.16184  Sterimol/B2: 5.20547  Sterimol/B3: 5.65731
  Sterimol/B4: 6.52582  Sterimol/L: 13.4426 
 
 Surface and Volume Properties
  Accessible surface: 506.625  Positive charged surface: 335.954  Negative charged surface: 170.671  Volume: 268
  Hydrophobic surface: 359.178  Hydrophilic surface: 147.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.