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NCID-ZINC01626937

 MMsINC code: MMs02273264
Type: Neutral
Formula: C10H10N2O6S2
SMILES:   S(SC(C(OC)=O)C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C10H10N2O6S2/c1-6(10(13)18-2)19-20-9-4-3-7(11(14)15)5-8(9)12(16)17/h3-6H,1-2H3/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=83.4259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.33 g/mol  logS: -5.82592  SlogP: 2.8048  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0448191  Sterimol/B1: 2.41424  Sterimol/B2: 3.06307  Sterimol/B3: 4.32649
  Sterimol/B4: 7.49744  Sterimol/L: 14.3302 
 
 Surface and Volume Properties
  Accessible surface: 497.562  Positive charged surface: 215.829  Negative charged surface: 281.734  Volume: 248.375
  Hydrophobic surface: 261.691  Hydrophilic surface: 235.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.