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IFLAB-ZINC04505196

 MMsINC code: MMs02056580
Type: Neutral
Formula: C14H21NO6S2
SMILES:   S(=O)(=O)(N(C)C1(CCS(=O)(=O)C1)C)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C14H21NO6S2/c1-14(7-8-22(16,17)10-14)15(2)23(18,19)11-5-6-12(20-3)13(9-11)21-4/h5-6,9H,7-8,10H2,1-4H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=124.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.455 g/mol  logS: -2.18819  SlogP: 0.9015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160469  Sterimol/B1: 3.67018  Sterimol/B2: 4.52963  Sterimol/B3: 5.12486
  Sterimol/B4: 5.90382  Sterimol/L: 14.5775 
 
 Surface and Volume Properties
  Accessible surface: 526.479  Positive charged surface: 336.325  Negative charged surface: 190.154  Volume: 303.875
  Hydrophobic surface: 379.651  Hydrophilic surface: 146.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.