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PUBCHEM-ZINC06403944

 MMsINC code: MMs03708548
Type: Neutral
Formula: C14H16N2O3S
SMILES:   S(C=1N(COCC)C(=O)NC(=O)C=1C)c1ccccc1
InChI:   InChI=1/C14H16N2O3S/c1-3-19-9-16-13(10(2)12(17)15-14(16)18)20-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,15,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.359 g/mol  logS: -3.66986  SlogP: 2.556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252519  Sterimol/B1: 2.52824  Sterimol/B2: 3.16513  Sterimol/B3: 5.09886
  Sterimol/B4: 8.4101  Sterimol/L: 12.9631 
 
 Surface and Volume Properties
  Accessible surface: 502.278  Positive charged surface: 295.215  Negative charged surface: 207.063  Volume: 268.875
  Hydrophobic surface: 338.063  Hydrophilic surface: 164.215
 
 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.