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PUBCHEM-ZINC00582938

 MMsINC code: MMs02710200
Type: Neutral
Formula: C11H13NO4S
SMILES:   S(=O)(=O)(N(CC=C)c1ccc(cc1)C(O)=O)C
InChI:   InChI=1/C11H13NO4S/c1-3-8-12(17(2,15)16)10-6-4-9(5-7-10)11(13)14/h3-7H,1,8H2,2H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.294 g/mol  logS: -1.76407  SlogP: 1.3368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086741  Sterimol/B1: 2.35941  Sterimol/B2: 2.98577  Sterimol/B3: 3.92787
  Sterimol/B4: 8.27996  Sterimol/L: 12.414 
 
 Surface and Volume Properties
  Accessible surface: 440.717  Positive charged surface: 232.739  Negative charged surface: 207.979  Volume: 226.875
  Hydrophobic surface: 242.258  Hydrophilic surface: 198.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02710201
PUBCHEM-ZINC00582938