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OTAVA-ZINC05516093

 MMsINC code: MMs02599067
Type: Neutral
Formula: C17H19NO4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(O)=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C17H19NO4S/c1-17(2,3)13-7-9-15(10-8-13)23(21,22)18-14-6-4-5-12(11-14)16(19)20/h4-11,18H,1-3H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.408 g/mol  logS: -5.0357  SlogP: 3.4831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165124  Sterimol/B1: 4.09378  Sterimol/B2: 4.23355  Sterimol/B3: 5.68373
  Sterimol/B4: 5.77544  Sterimol/L: 13.554 
 
 Surface and Volume Properties
  Accessible surface: 557.856  Positive charged surface: 313.005  Negative charged surface: 244.851  Volume: 306.125
  Hydrophobic surface: 327.064  Hydrophilic surface: 230.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02599068
OTAVA-ZINC05516093