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ENAMINE-ZINC03236067

 MMsINC code: MMs01321929
Type: Neutral
Formula: C19H20N2O6S2
SMILES:   s1c(ccc1S(=O)(=O)N1CCOCC1)/C(=C\c1ccc(NC(=O)C)cc1)/C(O)=O
InChI:   InChI=1/C19H20N2O6S2/c1-13(22)20-15-4-2-14(3-5-15)12-16(19(23)24)17-6-7-18(28-17)29(25,26)21-8-10-27-11-9-21/h2-7,12H,8-11H2,1H3,(H,20,22)(H,23,24)/b16-12+

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Potential Energy
Epot(MMFF94)=117.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.509 g/mol  logS: -4.17001  SlogP: 2.3526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112084  Sterimol/B1: 2.17256  Sterimol/B2: 3.39838  Sterimol/B3: 4.83577
  Sterimol/B4: 11.4607  Sterimol/L: 15.6083 
 
 Surface and Volume Properties
  Accessible surface: 663.915  Positive charged surface: 413.441  Negative charged surface: 250.474  Volume: 372.75
  Hydrophobic surface: 451.757  Hydrophilic surface: 212.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs01321930
ENAMINE-ZINC03236067