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ENAMINE-ZINC03264082

 MMsINC code: MMs01338502
Type: Tautomer
Formula: C19H17NO3S2
SMILES:   s1cc(-c2ccc(cc2)C(C)C)c(C(O)=O)c1NC(=O)c1sccc1
InChI:   InChI=1/C19H17NO3S2/c1-11(2)12-5-7-13(8-6-12)14-10-25-18(16(14)19(22)23)20-17(21)15-4-3-9-24-15/h3-11H,1-2H3,(H,20,21)(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.481 g/mol  logS: -7.02669  SlogP: 5.5505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295942  Sterimol/B1: 2.23991  Sterimol/B2: 4.15584  Sterimol/B3: 4.30849
  Sterimol/B4: 4.7121  Sterimol/L: 19.5043 
 
 Surface and Volume Properties
  Accessible surface: 620.281  Positive charged surface: 298.734  Negative charged surface: 321.548  Volume: 335
  Hydrophobic surface: 466.081  Hydrophilic surface: 154.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01338501
ENAMINE-ZINC03264082