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IFLAB-ZINC04505414

 MMsINC code: MMs02056696
Type: Neutral
Formula: C13H19NO5S2
SMILES:   S(=O)(=O)(N(C)C1CCS(=O)(=O)C1)c1ccc(OCC)cc1
InChI:   InChI=1/C13H19NO5S2/c1-3-19-12-4-6-13(7-5-12)21(17,18)14(2)11-8-9-20(15,16)10-11/h4-7,11H,3,8-10H2,1-2H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=41.3576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.429 g/mol  logS: -2.13781  SlogP: 0.8929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908528  Sterimol/B1: 2.89886  Sterimol/B2: 3.43544  Sterimol/B3: 4.87206
  Sterimol/B4: 5.95771  Sterimol/L: 16.4738 
 
 Surface and Volume Properties
  Accessible surface: 534.664  Positive charged surface: 305.64  Negative charged surface: 229.024  Volume: 286.25
  Hydrophobic surface: 372.614  Hydrophilic surface: 162.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.