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ENAMINE-ZINC06848544

 MMsINC code: MMs01704961
Type: Neutral
Formula: C18H17NO5S
SMILES:   S(=O)(=O)(N1CCC(=CC1)c1ccccc1)c1cc(C(O)=O)c(O)cc1
InChI:   InChI=1/C18H17NO5S/c20-17-7-6-15(12-16(17)18(21)22)25(23,24)19-10-8-14(9-11-19)13-4-2-1-3-5-13/h1-8,12,20H,9-11H2,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.402 g/mol  logS: -3.21996  SlogP: 2.5684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212598  Sterimol/B1: 2.69902  Sterimol/B2: 4.31881  Sterimol/B3: 4.87538
  Sterimol/B4: 7.50487  Sterimol/L: 14.0234 
 
 Surface and Volume Properties
  Accessible surface: 567.781  Positive charged surface: 329.872  Negative charged surface: 237.908  Volume: 318.625
  Hydrophobic surface: 364.049  Hydrophilic surface: 203.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01704962
ENAMINE-ZINC06848544