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NIH-ZINC04195892

 MMsINC code: MMs02533360
Type: Ionized
Formula: C11H14NO5S2-
SMILES:   S(=O)(=O)(NC(CCS(=O)C)C(=O)[O-])c1ccccc1
InChI:   InChI=1/C11H15NO5S2/c1-18(15)8-7-10(11(13)14)12-19(16,17)9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3,(H,13,14)/p-1/t10-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=22.0219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.367 g/mol  logS: -1.94157  SlogP: -1.148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243633  Sterimol/B1: 2.98685  Sterimol/B2: 3.24194  Sterimol/B3: 4.45908
  Sterimol/B4: 7.71117  Sterimol/L: 11.6408 
 
 Surface and Volume Properties
  Accessible surface: 465.028  Positive charged surface: 230.306  Negative charged surface: 234.721  Volume: 253.75
  Hydrophobic surface: 280.338  Hydrophilic surface: 184.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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MMs02533359
NIH-ZINC04195892