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IFLAB-ZINC02699743

 MMsINC code: MMs01995868
Type: Neutral
Formula: C11H15NO3S
SMILES:   s1cccc1C(=O)C(O)NC(=O)CC(C)C
InChI:   InChI=1/C11H15NO3S/c1-7(2)6-9(13)12-11(15)10(14)8-4-3-5-16-8/h3-5,7,11,15H,6H2,1-2H3,(H,12,13)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=44.6912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.311 g/mol  logS: -2.58679  SlogP: 1.4115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554017  Sterimol/B1: 2.12423  Sterimol/B2: 2.61298  Sterimol/B3: 4.10876
  Sterimol/B4: 4.41  Sterimol/L: 15.6262 
 
 Surface and Volume Properties
  Accessible surface: 462.173  Positive charged surface: 266.104  Negative charged surface: 196.069  Volume: 224.25
  Hydrophobic surface: 317.134  Hydrophilic surface: 145.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.