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IFLAB-ZINC00081697

 MMsINC code: MMs01973318
Type: Neutral
Formula: C11H15NO6S
SMILES:   S(=O)(=O)(NCCC(O)=O)c1cc(OC)ccc1OC
InChI:   InChI=1/C11H15NO6S/c1-17-8-3-4-9(18-2)10(7-8)19(15,16)12-6-5-11(13)14/h3-4,7,12H,5-6H2,1-2H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=23.5502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.308 g/mol  logS: -1.20138  SlogP: 0.4568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953574  Sterimol/B1: 2.34592  Sterimol/B2: 4.47297  Sterimol/B3: 4.9975
  Sterimol/B4: 5.30114  Sterimol/L: 15.0687 
 
 Surface and Volume Properties
  Accessible surface: 477.539  Positive charged surface: 317.87  Negative charged surface: 159.669  Volume: 243.25
  Hydrophobic surface: 295.284  Hydrophilic surface: 182.255
 
 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


MMs01973319
IFLAB-ZINC00081697