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IFLAB-ZINC02671178

 MMsINC code: MMs01992942
Type: Neutral
Formula: C11H15NO5S
SMILES:   S(=O)(=O)(NCCCO)c1cc(ccc1C)C(O)=O
InChI:   InChI=1/C11H15NO5S/c1-8-3-4-9(11(14)15)7-10(8)18(16,17)12-5-2-6-13/h3-4,7,12-13H,2,5-6H2,1H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=17.2663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.309 g/mol  logS: -1.35196  SlogP: 0.35392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151568  Sterimol/B1: 2.21287  Sterimol/B2: 2.97423  Sterimol/B3: 5.12961
  Sterimol/B4: 7.20994  Sterimol/L: 13.7269 
 
 Surface and Volume Properties
  Accessible surface: 475.891  Positive charged surface: 282.969  Negative charged surface: 192.922  Volume: 233.125
  Hydrophobic surface: 251.487  Hydrophilic surface: 224.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01992943
IFLAB-ZINC02671178