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MAYBRIDGE-ZINC01040979

 MMsINC code: MMs02154055
Type: Neutral
Formula: C7H7BrINO2S
SMILES:   Ic1cc(Br)ccc1S(=O)(=O)NC
InChI:   InChI=1/C7H7BrINO2S/c1-10-13(11,12)7-3-2-5(8)4-6(7)9/h2-4,10H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.54111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.012 g/mol  logS: -3.30477  SlogP: 1.9618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197429  Sterimol/B1: 2.13425  Sterimol/B2: 3.22468  Sterimol/B3: 5.2606
  Sterimol/B4: 5.69925  Sterimol/L: 11.5338 
 
 Surface and Volume Properties
  Accessible surface: 406.606  Positive charged surface: 144.895  Negative charged surface: 261.711  Volume: 209.75
  Hydrophobic surface: 332.649  Hydrophilic surface: 73.957
 
 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: no related molecules available.