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NCID-ZINC01735215

 MMsINC code: MMs02357318
Type: Neutral
Formula: C11H15NO4S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)CC(O)=O)CC
InChI:   InChI=1/C11H15NO4S/c1-2-17(15,16)12(9-11(13)14)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=23.8893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.31 g/mol  logS: -1.56553  SlogP: 1.1893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873477  Sterimol/B1: 2.4445  Sterimol/B2: 3.29891  Sterimol/B3: 3.67729
  Sterimol/B4: 7.53375  Sterimol/L: 13.1172 
 
 Surface and Volume Properties
  Accessible surface: 453.369  Positive charged surface: 263.475  Negative charged surface: 189.894  Volume: 233
  Hydrophobic surface: 291.78  Hydrophilic surface: 161.589
 
 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


MMs02357319
NCID-ZINC01735215