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SIAL-ZINC04543575

 MMsINC code: MMs03921549
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)=107.823 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: 0.147195  Sterimol/B1: 4.01832  Sterimol/B2: 4.18526  Sterimol/B3: 4.2005
  Sterimol/B4: 4.82602  Sterimol/L: 15.4457 
 
 Surface and Volume Properties
  Accessible surface: 543.667  Positive charged surface: 359.597  Negative charged surface: 179.536  Volume: 312.625
  Hydrophobic surface: 362.029  Hydrophilic surface: 181.638
 
 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


MMs03921550
SIAL-ZINC04543575