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ENAMINE-ZINC00552434

 MMsINC code: MMs01233000
Type: Tautomer
Formula: C19H15NO3S
SMILES:   s1cc(-c2ccccc2)c(C(O)=O)c1NC(=O)c1ccccc1C
InChI:   InChI=1/C19H15NO3S/c1-12-7-5-6-10-14(12)17(21)20-18-16(19(22)23)15(11-24-18)13-8-3-2-4-9-13/h2-11H,1H3,(H,20,21)(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.399 g/mol  logS: -6.18958  SlogP: 4.67402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213042  Sterimol/B1: 2.26357  Sterimol/B2: 2.65939  Sterimol/B3: 3.45345
  Sterimol/B4: 6.8046  Sterimol/L: 17.4751 
 
 Surface and Volume Properties
  Accessible surface: 567.828  Positive charged surface: 283.708  Negative charged surface: 284.119  Volume: 311.125
  Hydrophobic surface: 471.18  Hydrophilic surface: 96.648
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01232999
ENAMINE-ZINC00552434