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PUBCHEM-ZINC05160873

 MMsINC code: MMs03216410
Type: Neutral
Formula: C12H11NO4S
SMILES:   S(O)(=O)(=O)c1cc2c(cc(NC(=O)C)cc2)cc1
InChI:   InChI=1/C12H11NO4S/c1-8(14)13-11-4-2-10-7-12(18(15,16)17)5-3-9(10)6-11/h2-7H,1H3,(H,13,14)(H,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.289 g/mol  logS: -3.52228  SlogP: 1.4792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201696  Sterimol/B1: 2.75068  Sterimol/B2: 2.90584  Sterimol/B3: 3.45341
  Sterimol/B4: 5.04553  Sterimol/L: 15.0267 
 
 Surface and Volume Properties
  Accessible surface: 455.701  Positive charged surface: 219.973  Negative charged surface: 225.154  Volume: 223.375
  Hydrophobic surface: 283.697  Hydrophilic surface: 172.004
 
 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


MMs03216411
PUBCHEM-ZINC05160873