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PUBCHEM-ZINC06535583

 MMsINC code: MMs03786621
Type: Neutral
Formula: C18H19NO4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(O)=O)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C18H19NO4S/c20-18(21)16-10-12-19(13-11-16)24(22,23)17-8-6-15(7-9-17)14-4-2-1-3-5-14/h1-9,16H,10-13H2,(H,20,21)

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Potential Energy
Epot(MMFF94)=49.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.419 g/mol  logS: -4.02952  SlogP: 2.8389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146616  Sterimol/B1: 3.70179  Sterimol/B2: 3.91298  Sterimol/B3: 4.64452
  Sterimol/B4: 6.39907  Sterimol/L: 15.0445 
 
 Surface and Volume Properties
  Accessible surface: 559.959  Positive charged surface: 301.146  Negative charged surface: 247.742  Volume: 313.375
  Hydrophobic surface: 413.023  Hydrophilic surface: 146.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03786622
PUBCHEM-ZINC06535583