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ENAMINE-ZINC06549840

 MMsINC code: MMs01670793
Type: Neutral
Formula: C14H20N2O6S
SMILES:   S(=O)(=O)(NCCN(C)C)c1cc(ccc1C(OC)=O)C(OC)=O
InChI:   InChI=1/C14H20N2O6S/c1-16(2)8-7-15-23(19,20)12-9-10(13(17)21-3)5-6-11(12)14(18)22-4/h5-6,9,15H,7-8H2,1-4H3

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Potential Energy
Epot(MMFF94)=59.5382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.388 g/mol  logS: -1.88421  SlogP: 0.0997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114628  Sterimol/B1: 2.34922  Sterimol/B2: 3.50944  Sterimol/B3: 4.67118
  Sterimol/B4: 10.2502  Sterimol/L: 15.5439 
 
 Surface and Volume Properties
  Accessible surface: 589.026  Positive charged surface: 450.087  Negative charged surface: 138.939  Volume: 306.25
  Hydrophobic surface: 458.186  Hydrophilic surface: 130.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01670794
ENAMINE-ZINC06549840