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IFLAB-ZINC04275712

 MMsINC code: MMs02034383
Type: Neutral
Formula: C11H13NO3S
SMILES:   s1ccc(C(OCC)=O)c1NC(=O)C1CC1
InChI:   InChI=1/C11H13NO3S/c1-2-15-11(14)8-5-6-16-10(8)12-9(13)7-3-4-7/h5-7H,2-4H2,1H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=40.2553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.295 g/mol  logS: -2.56978  SlogP: 2.2733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288168  Sterimol/B1: 2.54447  Sterimol/B2: 2.57368  Sterimol/B3: 3.18142
  Sterimol/B4: 7.14498  Sterimol/L: 14.3352 
 
 Surface and Volume Properties
  Accessible surface: 468.075  Positive charged surface: 277.836  Negative charged surface: 190.239  Volume: 220.5
  Hydrophobic surface: 340.406  Hydrophilic surface: 127.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.