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ENAMINE-ZINC03326488

 MMsINC code: MMs01373532
Type: Neutral
Formula: C16H22N2O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)CCC(O)=O)c1cc(ccc1C)C
InChI:   InChI=1/C16H22N2O5S/c1-12-3-4-13(2)14(11-12)24(22,23)18-9-7-17(8-10-18)15(19)5-6-16(20)21/h3-4,11H,5-10H2,1-2H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=61.0858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.427 g/mol  logS: -1.90793  SlogP: 1.00114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766266  Sterimol/B1: 2.46603  Sterimol/B2: 3.43588  Sterimol/B3: 5.6359
  Sterimol/B4: 5.76665  Sterimol/L: 18.2122 
 
 Surface and Volume Properties
  Accessible surface: 577.136  Positive charged surface: 364.98  Negative charged surface: 212.156  Volume: 316.5
  Hydrophobic surface: 396.984  Hydrophilic surface: 180.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01373533
ENAMINE-ZINC03326488