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KEYORGANICS-ZINC04110345

 MMsINC code: MMs02124833
Type: Neutral
Formula: C13H15NO4S
SMILES:   S(=O)(=O)(N1CC2C(C2)C1C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C13H15NO4S/c1-8-2-4-10(5-3-8)19(17,18)14-7-9-6-11(9)12(14)13(15)16/h2-5,9,11-12H,6-7H2,1H3,(H,15,16)/t9-,11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=73.8756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.332 g/mol  logS: -2.42031  SlogP: 1.08862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933017  Sterimol/B1: 2.54351  Sterimol/B2: 3.79732  Sterimol/B3: 4.81082
  Sterimol/B4: 5.34757  Sterimol/L: 14.1768 
 
 Surface and Volume Properties
  Accessible surface: 470.78  Positive charged surface: 279.807  Negative charged surface: 190.972  Volume: 248.375
  Hydrophobic surface: 329.473  Hydrophilic surface: 141.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02124834
KEYORGANICS-ZINC04110345