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PUBCHEM-ZINC00481651

 MMsINC code: MMs02690349
Type: Neutral
Formula: C16H14N2O4S
SMILES:   s1c(ccc1\C=C(\C#N)/C(OCC)=O)\C=C(\C#N)/C(OCC)=O
InChI:   InChI=1/C16H14N2O4S/c1-3-21-15(19)11(9-17)7-13-5-6-14(23-13)8-12(10-18)16(20)22-4-2/h5-8H,3-4H2,1-2H3/b11-7-,12-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.364 g/mol  logS: -4.54791  SlogP: 2.68827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518689  Sterimol/B1: 3.28729  Sterimol/B2: 3.93989  Sterimol/B3: 4.18689
  Sterimol/B4: 7.53293  Sterimol/L: 16.9215 
 
 Surface and Volume Properties
  Accessible surface: 594.07  Positive charged surface: 350.521  Negative charged surface: 243.549  Volume: 301.375
  Hydrophobic surface: 363.92  Hydrophilic surface: 230.15
 
 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.