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ENAMINE-ZINC00227497

 MMsINC code: MMs01227085
Type: Tautomer
Formula: C17H19NO3S
SMILES:   s1c(NC(=O)c2ccc(cc2)C(C)(C)C)c(cc1C)C(O)=O
InChI:   InChI=1/C17H19NO3S/c1-10-9-13(16(20)21)15(22-10)18-14(19)11-5-7-12(8-6-11)17(2,3)4/h5-9H,1-4H3,(H,18,19)(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.409 g/mol  logS: -5.62225  SlogP: 4.30452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262499  Sterimol/B1: 2.47121  Sterimol/B2: 3.62247  Sterimol/B3: 3.62614
  Sterimol/B4: 7.24215  Sterimol/L: 16.9656 
 
 Surface and Volume Properties
  Accessible surface: 557.277  Positive charged surface: 318.009  Negative charged surface: 239.267  Volume: 302.125
  Hydrophobic surface: 386.507  Hydrophilic surface: 170.77
 
 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:


MMs01227084
ENAMINE-ZINC00227497