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SIAL-ZINC04543578

 MMsINC code: MMs03921553
Type: Neutral
Formula: C16H20N2O5S
SMILES:   S(=O)(=O)(NC(C(O)C)C(O)=O)c1c2c(ccc1)c(N(C)C)ccc2
InChI:   InChI=1/C16H20N2O5S/c1-10(19)15(16(20)21)17-24(22,23)14-9-5-6-11-12(14)7-4-8-13(11)18(2)3/h4-10,15,17,19H,1-3H3,(H,20,21)/t10-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=111.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.411 g/mol  logS: -3.14866  SlogP: 1.0181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15925  Sterimol/B1: 2.27827  Sterimol/B2: 4.10194  Sterimol/B3: 5.2054
  Sterimol/B4: 6.03347  Sterimol/L: 15.34 
 
 Surface and Volume Properties
  Accessible surface: 551.924  Positive charged surface: 361.069  Negative charged surface: 185.257  Volume: 311.75
  Hydrophobic surface: 365.441  Hydrophilic surface: 186.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03921554
SIAL-ZINC04543578