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PUBCHEM-ZINC02870665

 MMsINC code: MMs02948506
Type: Neutral
Formula: C11H15NO4S
SMILES:   S(=O)(=O)(NCC)c1ccc(cc1)CCC(O)=O
InChI:   InChI=1/C11H15NO4S/c1-2-12-17(15,16)10-6-3-9(4-7-10)5-8-11(13)14/h3-4,6-7,12H,2,5,8H2,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.30583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.31 g/mol  logS: -1.46286  SlogP: 1.00197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679578  Sterimol/B1: 2.53375  Sterimol/B2: 2.56416  Sterimol/B3: 4.72645
  Sterimol/B4: 5.79011  Sterimol/L: 16.0521 
 
 Surface and Volume Properties
  Accessible surface: 470.784  Positive charged surface: 273.098  Negative charged surface: 197.686  Volume: 229.75
  Hydrophobic surface: 266.134  Hydrophilic surface: 204.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02948507
PUBCHEM-ZINC02870665