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ENAMINE-ZINC03300071

 MMsINC code: MMs01358064
Type: Neutral
Formula: C11H14N2O4S
SMILES:   s1cccc1C(OCC(=O)NC(=O)NC(C)C)=O
InChI:   InChI=1/C11H14N2O4S/c1-7(2)12-11(16)13-9(14)6-17-10(15)8-4-3-5-18-8/h3-5,7H,6H2,1-2H3,(H2,12,13,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.4625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.309 g/mol  logS: -2.6288  SlogP: 1.1391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210446  Sterimol/B1: 2.41799  Sterimol/B2: 3.25913  Sterimol/B3: 4.01458
  Sterimol/B4: 4.40786  Sterimol/L: 17.9052 
 
 Surface and Volume Properties
  Accessible surface: 516.035  Positive charged surface: 291.546  Negative charged surface: 224.489  Volume: 241
  Hydrophobic surface: 332.292  Hydrophilic surface: 183.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.