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ASINEX-ZINC00083822

 MMsINC code: MMs00071762
Type: Neutral
Formula: C14H14N2O3S
SMILES:   S1\C(=C\c2ccccc2O)\C(=O)N=C1N1CCOCC1
InChI:   InChI=1/C14H14N2O3S/c17-11-4-2-1-3-10(11)9-12-13(18)15-14(20-12)16-5-7-19-8-6-16/h1-4,9,17H,5-8H2/b12-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.343 g/mol  logS: -3.00897  SlogP: 1.6947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426052  Sterimol/B1: 2.51267  Sterimol/B2: 2.60869  Sterimol/B3: 4.18432
  Sterimol/B4: 5.7071  Sterimol/L: 15.3706 
 
 Surface and Volume Properties
  Accessible surface: 498.468  Positive charged surface: 335.138  Negative charged surface: 163.33  Volume: 258.625
  Hydrophobic surface: 341.879  Hydrophilic surface: 156.589
 
 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.