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CHEMBRIDGE-ZINC04801818

 MMsINC code: MMs00786960
Type: Neutral
Formula: C13H13NO3S2
SMILES:   s1c(ccc1C(=O)Nc1sccc1C(OC)=O)CC
InChI:   InChI=1/C13H13NO3S2/c1-3-8-4-5-10(19-8)11(15)14-12-9(6-7-18-12)13(16)17-2/h4-7H,3H2,1-2H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=41.9581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.383 g/mol  logS: -4.02344  SlogP: 3.41087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214883  Sterimol/B1: 2.03752  Sterimol/B2: 3.42782  Sterimol/B3: 3.65629
  Sterimol/B4: 6.56418  Sterimol/L: 14.5463 
 
 Surface and Volume Properties
  Accessible surface: 517.456  Positive charged surface: 302.257  Negative charged surface: 215.199  Volume: 259.875
  Hydrophobic surface: 427.664  Hydrophilic surface: 89.792
 
 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.