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IFLAB-ZINC02699742

 MMsINC code: MMs01995867
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-/m1/s1

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Potential Energy
Epot(MMFF94)=42.6551 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: 0.0303062  Sterimol/B1: 2.23068  Sterimol/B2: 2.90778  Sterimol/B3: 2.93461
  Sterimol/B4: 5.01532  Sterimol/L: 15.7004 
 
 Surface and Volume Properties
  Accessible surface: 461.974  Positive charged surface: 266.968  Negative charged surface: 195.007  Volume: 224.5
  Hydrophobic surface: 316.37  Hydrophilic surface: 145.604
 
 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.