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NCID-ZINC01561326

 MMsINC code: MMs02223513
Type: Neutral
Formula: C8H4N2O4S4
SMILES:   s1ccc(SSc2ccsc2[N+](=O)[O-])c1[N+](=O)[O-]
InChI:   InChI=1/C8H4N2O4S4/c11-9(12)7-5(1-3-15-7)17-18-6-2-4-16-8(6)10(13)14/h1-4H

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Potential Energy
Epot(MMFF94)=83.1298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.394 g/mol  logS: -6.84442  SlogP: 4.4254  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.151801  Sterimol/B1: 2.83898  Sterimol/B2: 3.13815  Sterimol/B3: 4.16937
  Sterimol/B4: 5.794  Sterimol/L: 13.6554 
 
 Surface and Volume Properties
  Accessible surface: 450.824  Positive charged surface: 92.3778  Negative charged surface: 358.446  Volume: 225.625
  Hydrophobic surface: 291.436  Hydrophilic surface: 159.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: no related molecules available.