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CHEMDIV-ZINC00180111

 MMsINC code: MMs00836112
Type: Neutral
Formula: C11H11NO5S
SMILES:   S1(=O)(=O)N(C)C(C(O)=O)=C(OC)c2c1cccc2
InChI:   InChI=1/C11H11NO5S/c1-12-9(11(13)14)10(17-2)7-5-3-4-6-8(7)18(12,15)16/h3-6H,1-2H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.277 g/mol  logS: -2.07446  SlogP: 0.7203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098389  Sterimol/B1: 2.28229  Sterimol/B2: 3.02675  Sterimol/B3: 4.4882
  Sterimol/B4: 7.59022  Sterimol/L: 11.5152 
 
 Surface and Volume Properties
  Accessible surface: 423.858  Positive charged surface: 264.262  Negative charged surface: 159.595  Volume: 219
  Hydrophobic surface: 281.401  Hydrophilic surface: 142.457
 
 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


MMs00836113
CHEMDIV-ZINC00180111