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NCID-ZINC00102642

 MMsINC code: MMs02213421
Type: Neutral
Formula: C15H15NO4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(OCC)=O)c1ccccc1
InChI:   InChI=1/C15H15NO4S/c1-2-20-15(17)12-8-10-13(11-9-12)16-21(18,19)14-6-4-3-5-7-14/h3-11,16H,2H2,1H3

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Potential Energy
Epot(MMFF94)=47.7076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.354 g/mol  logS: -3.75566  SlogP: 2.6641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116979  Sterimol/B1: 3.50436  Sterimol/B2: 4.05852  Sterimol/B3: 4.97315
  Sterimol/B4: 5.41281  Sterimol/L: 15.3148 
 
 Surface and Volume Properties
  Accessible surface: 536.782  Positive charged surface: 305.045  Negative charged surface: 231.736  Volume: 275.375
  Hydrophobic surface: 393.427  Hydrophilic surface: 143.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.