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PUBCHEM-ZINC01131374

 MMsINC code: MMs02776303
Type: Ionized
Formula: C18H20NO5S-
SMILES:   S(=O)(=O)(NC(CC(=O)[O-])c1ccc(OCC)cc1)c1ccc(cc1)C
InChI:   InChI=1/C18H21NO5S/c1-3-24-15-8-6-14(7-9-15)17(12-18(20)21)19-25(22,23)16-10-4-13(2)5-11-16/h4-11,17,19H,3,12H2,1-2H3,(H,20,21)/p-1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.1062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.426 g/mol  logS: -3.98048  SlogP: 1.64882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11514  Sterimol/B1: 3.47132  Sterimol/B2: 4.44884  Sterimol/B3: 4.47677
  Sterimol/B4: 8.99465  Sterimol/L: 15.0602 
 
 Surface and Volume Properties
  Accessible surface: 604.854  Positive charged surface: 333.629  Negative charged surface: 271.225  Volume: 336.25
  Hydrophobic surface: 413.133  Hydrophilic surface: 191.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02776302
PUBCHEM-ZINC01131374