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PUBCHEM-ZINC06892003

 MMsINC code: MMs03892877
Type: Neutral
Formula: C14H19NO6S2
SMILES:   s1ccc(S(=O)(=O)N2CC(CCC2)C(OCC)=O)c1C(OC)=O
InChI:   InChI=1/C14H19NO6S2/c1-3-21-13(16)10-5-4-7-15(9-10)23(18,19)11-6-8-22-12(11)14(17)20-2/h6,8,10H,3-5,7,9H2,1-2H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=27.5302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.439 g/mol  logS: -2.53108  SlogP: 1.4985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101341  Sterimol/B1: 3.00714  Sterimol/B2: 3.10011  Sterimol/B3: 5.71952
  Sterimol/B4: 6.45708  Sterimol/L: 18.6167 
 
 Surface and Volume Properties
  Accessible surface: 581.886  Positive charged surface: 372.952  Negative charged surface: 208.934  Volume: 307.25
  Hydrophobic surface: 452.949  Hydrophilic surface: 128.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.