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NCID-ZINC01606309

 MMsINC code: MMs02258295
Type: Neutral
Formula: C9H11NO4S
SMILES:   S(O)(=O)(=O)c1cc(C)c(NC(=O)C)cc1
InChI:   InChI=1/C9H11NO4S/c1-6-5-8(15(12,13)14)3-4-9(6)10-7(2)11/h3-5H,1-2H3,(H,10,11)(H,12,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.256 g/mol  logS: -1.80487  SlogP: 0.63442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402112  Sterimol/B1: 2.12428  Sterimol/B2: 2.7379  Sterimol/B3: 2.95239
  Sterimol/B4: 6.37395  Sterimol/L: 12.8548 
 
 Surface and Volume Properties
  Accessible surface: 410.388  Positive charged surface: 209.928  Negative charged surface: 200.46  Volume: 191.25
  Hydrophobic surface: 248.109  Hydrophilic surface: 162.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02258296
NCID-ZINC01606309