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IFLAB-ZINC00081697

 MMsINC code: MMs01973319
Type: Ionized
Formula: C11H14NO6S-
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)/p-1

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Potential Energy
Epot(MMFF94)=8.72301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.3 g/mol  logS: -1.46183  SlogP: -0.8779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156716  Sterimol/B1: 2.89832  Sterimol/B2: 3.78178  Sterimol/B3: 5.76156
  Sterimol/B4: 5.76683  Sterimol/L: 14.3321 
 
 Surface and Volume Properties
  Accessible surface: 473.344  Positive charged surface: 291.615  Negative charged surface: 181.729  Volume: 243
  Hydrophobic surface: 290.265  Hydrophilic surface: 183.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01973318
IFLAB-ZINC00081697