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MAYBRIDGE-ZINC00140694

 MMsINC code: MMs02139433
Type: Neutral
Formula: C12H12N2O4S
SMILES:   s1ccc(N\C=C(\C#N)/C(OCC)=O)c1C(OC)=O
InChI:   InChI=1/C12H12N2O4S/c1-3-18-11(15)8(6-13)7-14-9-4-5-19-10(9)12(16)17-2/h4-5,7,14H,3H2,1-2H3/b8-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.304 g/mol  logS: -2.76465  SlogP: 1.91718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0092449  Sterimol/B1: 2.3766  Sterimol/B2: 2.37836  Sterimol/B3: 3.58913
  Sterimol/B4: 6.80672  Sterimol/L: 16.7282 
 
 Surface and Volume Properties
  Accessible surface: 522.332  Positive charged surface: 300.82  Negative charged surface: 221.512  Volume: 248.875
  Hydrophobic surface: 357.646  Hydrophilic surface: 164.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.