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ENAMINE-ZINC03243185

 MMsINC code: MMs01326076
Type: Neutral
Formula: C18H21NO4S
SMILES:   S(=O)(=O)(Nc1ccccc1C(O)=O)c1cc(ccc1C)C(C)(C)C
InChI:   InChI=1/C18H21NO4S/c1-12-9-10-13(18(2,3)4)11-16(12)24(22,23)19-15-8-6-5-7-14(15)17(20)21/h5-11,19H,1-4H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.435 g/mol  logS: -5.19617  SlogP: 3.79152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1201  Sterimol/B1: 2.4135  Sterimol/B2: 2.85084  Sterimol/B3: 5.04647
  Sterimol/B4: 8.57431  Sterimol/L: 15.2036 
 
 Surface and Volume Properties
  Accessible surface: 542.908  Positive charged surface: 298.651  Negative charged surface: 244.257  Volume: 320
  Hydrophobic surface: 345.372  Hydrophilic surface: 197.536
 
 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


MMs01326077
ENAMINE-ZINC03243185