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IFLAB-ZINC04275713

 MMsINC code: MMs02034384
Type: Neutral
Formula: C10H13NO3S
SMILES:   s1ccc(C(OCC)=O)c1NC(=O)CC
InChI:   InChI=1/C10H13NO3S/c1-3-8(12)11-9-7(5-6-15-9)10(13)14-4-2/h5-6H,3-4H2,1-2H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=29.8471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.284 g/mol  logS: -2.47005  SlogP: 2.2733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182156  Sterimol/B1: 2.37524  Sterimol/B2: 2.37635  Sterimol/B3: 2.61665
  Sterimol/B4: 6.71331  Sterimol/L: 14.3798 
 
 Surface and Volume Properties
  Accessible surface: 450.956  Positive charged surface: 281.594  Negative charged surface: 169.362  Volume: 209.875
  Hydrophobic surface: 340.62  Hydrophilic surface: 110.336
 
 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.