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CHEMDIV-ZINC06916826

 MMsINC code: MMs01061572
Type: Neutral
Formula: C12H17NO4S2
SMILES:   s1ccc(S(=O)(=O)N2CCC(CC2)C)c1C(OC)=O
InChI:   InChI=1/C12H17NO4S2/c1-9-3-6-13(7-4-9)19(15,16)10-5-8-18-11(10)12(14)17-2/h5,8-9H,3-4,6-7H2,1-2H3

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Potential Energy
Epot(MMFF94)=26.5636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.403 g/mol  logS: -2.75621  SlogP: 1.9553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843435  Sterimol/B1: 3.02096  Sterimol/B2: 3.51582  Sterimol/B3: 3.81023
  Sterimol/B4: 6.56897  Sterimol/L: 15.5701 
 
 Surface and Volume Properties
  Accessible surface: 499.09  Positive charged surface: 316.801  Negative charged surface: 182.289  Volume: 260.875
  Hydrophobic surface: 403.984  Hydrophilic surface: 95.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.