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PUBCHEM-ZINC01324016

 MMsINC code: MMs02796815
Type: Neutral
Formula: C7H5F3INO2S
SMILES:   Ic1cc(ccc1S(=O)(=O)N)C(F)(F)F
InChI:   InChI=1/C7H5F3INO2S/c8-7(9,10)4-1-2-6(5(11)3-4)15(12,13)14/h1-3H,(H2,12,13,14)

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Potential Energy
Epot(MMFF94)=21.2283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.086 g/mol  logS: -3.65956  SlogP: 2.2689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791863  Sterimol/B1: 2.6098  Sterimol/B2: 3.0141  Sterimol/B3: 3.39449
  Sterimol/B4: 6.29466  Sterimol/L: 10.9715 
 
 Surface and Volume Properties
  Accessible surface: 389.018  Positive charged surface: 101.663  Negative charged surface: 287.355  Volume: 187.25
  Hydrophobic surface: 169.627  Hydrophilic surface: 219.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02796816
PUBCHEM-ZINC01324016