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NCID-ZINC04692003

 MMsINC code: MMs02393630
Type: Neutral
Formula: C7H5I2NO5S
SMILES:   Ic1cc(OS(=O)(=O)C)c(I)cc1[N+](=O)[O-]
InChI:   InChI=1/C7H5I2NO5S/c1-16(13,14)15-7-3-4(8)6(10(11)12)2-5(7)9/h2-3H,1H3

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Potential Energy
Epot(MMFF94)=90.3909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.993 g/mol  logS: -4.43162  SlogP: 2.1424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601805  Sterimol/B1: 2.66393  Sterimol/B2: 3.19187  Sterimol/B3: 4.3386
  Sterimol/B4: 6.98245  Sterimol/L: 11.8824 
 
 Surface and Volume Properties
  Accessible surface: 434.399  Positive charged surface: 92.9427  Negative charged surface: 341.457  Volume: 223.5
  Hydrophobic surface: 297.166  Hydrophilic surface: 137.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.