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IFLAB-ZINC04275683

 MMsINC code: MMs02034355
Type: Neutral
Formula: C10H13NO3S
SMILES:   s1ccc(C(OC)=O)c1NC(=O)CCC
InChI:   InChI=1/C10H13NO3S/c1-3-4-8(12)11-9-7(5-6-15-9)10(13)14-2/h5-6H,3-4H2,1-2H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=32.0639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.284 g/mol  logS: -2.65806  SlogP: 2.2733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186551  Sterimol/B1: 2.37523  Sterimol/B2: 2.37603  Sterimol/B3: 3.35661
  Sterimol/B4: 6.37373  Sterimol/L: 14.5587 
 
 Surface and Volume Properties
  Accessible surface: 448.101  Positive charged surface: 293.03  Negative charged surface: 155.072  Volume: 209.625
  Hydrophobic surface: 357.488  Hydrophilic surface: 90.613
 
 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.