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PUBCHEM-ZINC05537613

 MMsINC code: MMs03301523
Type: Neutral
Formula: C11H12N2O4S
SMILES:   s1c(C)c(C)c(C(=O)N)c1NC(=O)\C=C\C(O)=O
InChI:   InChI=1/C11H12N2O4S/c1-5-6(2)18-11(9(5)10(12)17)13-7(14)3-4-8(15)16/h3-4H,1-2H3,(H2,12,17)(H,13,14)(H,15,16)/b4-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.7748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.293 g/mol  logS: -2.77962  SlogP: 1.04314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235673  Sterimol/B1: 3.01545  Sterimol/B2: 3.12647  Sterimol/B3: 4.74514
  Sterimol/B4: 5.36235  Sterimol/L: 15.2893 
 
 Surface and Volume Properties
  Accessible surface: 486.474  Positive charged surface: 259.366  Negative charged surface: 227.108  Volume: 231.25
  Hydrophobic surface: 246.156  Hydrophilic surface: 240.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03301524
PUBCHEM-ZINC05537613