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PUBCHEM-ZINC05140662

 MMsINC code: MMs03212380
Type: Neutral
Formula: C16H22N2O4S
SMILES:   S(=O)(=O)(N(CCO)CCO)c1c2c(ccc1)c(N(C)C)ccc2
InChI:   InChI=1/C16H22N2O4S/c1-17(2)15-7-3-6-14-13(15)5-4-8-16(14)23(21,22)18(9-11-19)10-12-20/h3-8,19-20H,9-12H2,1-2H3

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Potential Energy
Epot(MMFF94)=119.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.428 g/mol  logS: -2.69865  SlogP: 0.8811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101173  Sterimol/B1: 3.11034  Sterimol/B2: 3.84133  Sterimol/B3: 4.65769
  Sterimol/B4: 5.6669  Sterimol/L: 15.5853 
 
 Surface and Volume Properties
  Accessible surface: 546.854  Positive charged surface: 408.268  Negative charged surface: 129.449  Volume: 314
  Hydrophobic surface: 422.111  Hydrophilic surface: 124.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.