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ENAMINE-ZINC03327106

 MMsINC code: MMs01374033
Type: Neutral
Formula: C13H16N2O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)C)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C13H16N2O5S/c1-10(16)14-5-7-15(8-6-14)21(19,20)12-4-2-3-11(9-12)13(17)18/h2-4,9H,5-8H2,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=48.0782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.346 g/mol  logS: -1.49062  SlogP: 0.2376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988699  Sterimol/B1: 2.14246  Sterimol/B2: 4.25152  Sterimol/B3: 4.55448
  Sterimol/B4: 5.70966  Sterimol/L: 15.1616 
 
 Surface and Volume Properties
  Accessible surface: 502.933  Positive charged surface: 299.698  Negative charged surface: 203.235  Volume: 267.375
  Hydrophobic surface: 317.344  Hydrophilic surface: 185.589
 
 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


MMs01374034
ENAMINE-ZINC03327106