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NCID-ZINC04429394

 MMsINC code: MMs02387445
Type: Neutral
Formula: C7H5I2NO5S
SMILES:   Ic1cc([N+](=O)[O-])cc(I)c1OS(=O)(=O)C
InChI:   InChI=1/C7H5I2NO5S/c1-16(13,14)15-7-5(8)2-4(10(11)12)3-6(7)9/h2-3H,1H3

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Potential Energy
Epot(MMFF94)=93.7409 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: 0.0775478  Sterimol/B1: 2.35847  Sterimol/B2: 3.98196  Sterimol/B3: 4.288
  Sterimol/B4: 6.63656  Sterimol/L: 11.7939 
 
 Surface and Volume Properties
  Accessible surface: 425.21  Positive charged surface: 85.9671  Negative charged surface: 339.243  Volume: 222.125
  Hydrophobic surface: 279.945  Hydrophilic surface: 145.265
 
 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.