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PUBCHEM-ZINC03616572

 MMsINC code: MMs03023256
Type: Neutral
Formula: C11H13NO4S
SMILES:   S1(=O)(=O)NC(c2c1cccc2)CC(OCC)=O
InChI:   InChI=1/C11H13NO4S/c1-2-16-11(13)7-9-8-5-3-4-6-10(8)17(14,15)12-9/h3-6,9,12H,2,7H2,1H3/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=21.9374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.294 g/mol  logS: -1.96256  SlogP: 1.0683  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0506207  Sterimol/B1: 2.77087  Sterimol/B2: 3.79675  Sterimol/B3: 3.80936
  Sterimol/B4: 5.52132  Sterimol/L: 14.8036 
 
 Surface and Volume Properties
  Accessible surface: 457.59  Positive charged surface: 257.596  Negative charged surface: 199.994  Volume: 220.875
  Hydrophobic surface: 303.225  Hydrophilic surface: 154.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.