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IFLAB-ZINC00612516

 MMsINC code: MMs01979320
Type: Neutral
Formula: C11H15NO5S
SMILES:   S(=O)(=O)(N(CCO)C)c1cc(ccc1C)C(O)=O
InChI:   InChI=1/C11H15NO5S/c1-8-3-4-9(11(14)15)7-10(8)18(16,17)12(2)5-6-13/h3-4,7,13H,5-6H2,1-2H3,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.309 g/mol  logS: -1.22577  SlogP: 0.30602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212458  Sterimol/B1: 1.969  Sterimol/B2: 3.72314  Sterimol/B3: 3.99016
  Sterimol/B4: 8.68564  Sterimol/L: 10.7706 
 
 Surface and Volume Properties
  Accessible surface: 442.18  Positive charged surface: 289.486  Negative charged surface: 152.694  Volume: 237.375
  Hydrophobic surface: 276.164  Hydrophilic surface: 166.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01979321
IFLAB-ZINC00612516