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ASINEX-ZINC01881703

 MMsINC code: MMs00259405
Type: Neutral
Formula: C12H16NO3S2+
SMILES:   s1c2c([n+](CCC(S(O)(=O)=O)C)c1C)cccc2
InChI:   InChI=1/C12H15NO3S2/c1-9(18(14,15)16)7-8-13-10(2)17-12-6-4-3-5-11(12)13/h3-6,9H,7-8H2,1-2H3/p+1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=30.7388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.396 g/mol  logS: -2.48143  SlogP: 1.86432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111913  Sterimol/B1: 2.29547  Sterimol/B2: 3.33703  Sterimol/B3: 4.01904
  Sterimol/B4: 8.19441  Sterimol/L: 12.7334 
 
 Surface and Volume Properties
  Accessible surface: 471.428  Positive charged surface: 251.054  Negative charged surface: 220.374  Volume: 251.125
  Hydrophobic surface: 339.889  Hydrophilic surface: 131.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs00259406
ASINEX-ZINC01881703