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IFLAB-ZINC04387568

 MMsINC code: MMs02050888
Type: Neutral
Formula: C9H9NO6S2
SMILES:   S(=O)(=O)(CC(O)=O)c1ccc(SC)cc1[N+](=O)[O-]
InChI:   InChI=1/C9H9NO6S2/c1-17-6-2-3-8(7(4-6)10(13)14)18(15,16)5-9(11)12/h2-4H,5H2,1H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=56.5811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.304 g/mol  logS: -3.33304  SlogP: 1.175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584906  Sterimol/B1: 2.6897  Sterimol/B2: 3.45606  Sterimol/B3: 4.19557
  Sterimol/B4: 5.5977  Sterimol/L: 14.8696 
 
 Surface and Volume Properties
  Accessible surface: 438.171  Positive charged surface: 180.232  Negative charged surface: 257.939  Volume: 217.125
  Hydrophobic surface: 196.796  Hydrophilic surface: 241.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02050889
IFLAB-ZINC04387568