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CHEMDIV-ZINC02479808

 MMsINC code: MMs00880069
Type: Ionized
Formula: C10H12NO6S-
SMILES:   S(=O)(=O)(NC(C(=O)[O-])CO)c1ccc(OC)cc1
InChI:   InChI=1/C10H13NO6S/c1-17-7-2-4-8(5-3-7)18(15,16)11-9(6-12)10(13)14/h2-5,9,11-12H,6H2,1H3,(H,13,14)/p-1/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.273 g/mol  logS: -1.32699  SlogP: -1.9157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133564  Sterimol/B1: 3.16171  Sterimol/B2: 3.80766  Sterimol/B3: 4.16786
  Sterimol/B4: 5.61579  Sterimol/L: 14.0858 
 
 Surface and Volume Properties
  Accessible surface: 441.967  Positive charged surface: 238.603  Negative charged surface: 203.364  Volume: 225
  Hydrophobic surface: 249.87  Hydrophilic surface: 192.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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:


MMs00880068
CHEMDIV-ZINC02479808