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PUBCHEM-ZINC06426900

 MMsINC code: MMs03726379
Type: Neutral
Formula: C16H22N2O4S
SMILES:   S(=O)(=O)(N1CCC(N2C(COC2=O)C)CC1)c1ccc(cc1)C
InChI:   InChI=1/C16H22N2O4S/c1-12-3-5-15(6-4-12)23(20,21)17-9-7-14(8-10-17)18-13(2)11-22-16(18)19/h3-6,13-14H,7-11H2,1-2H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=31.1179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.428 g/mol  logS: -2.94419  SlogP: 1.98882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788339  Sterimol/B1: 2.5573  Sterimol/B2: 2.94796  Sterimol/B3: 5.34235
  Sterimol/B4: 5.56587  Sterimol/L: 17.2715 
 
 Surface and Volume Properties
  Accessible surface: 560.154  Positive charged surface: 355.181  Negative charged surface: 204.973  Volume: 311.625
  Hydrophobic surface: 433.85  Hydrophilic surface: 126.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.