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NCID-ZINC01696009

 MMsINC code: MMs02326832
Type: Ionized
Formula: C11H15O4S-
SMILES:   S(=O)(=O)(C(C[O-])(CO)c1ccccc1)CC
InChI:   InChI=1/C11H15O4S/c1-2-16(14,15)11(8-12,9-13)10-6-4-3-5-7-10/h3-7,12H,2,8-9H2,1H3/q-1/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=61.6228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.303 g/mol  logS: -1.46326  SlogP: 1.0509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193273  Sterimol/B1: 2.71366  Sterimol/B2: 3.29259  Sterimol/B3: 5.15814
  Sterimol/B4: 5.18405  Sterimol/L: 12.9337 
 
 Surface and Volume Properties
  Accessible surface: 421.391  Positive charged surface: 227.173  Negative charged surface: 194.218  Volume: 221.125
  Hydrophobic surface: 296.473  Hydrophilic surface: 124.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02326831
NCID-ZINC01696009