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MAYBRIDGE-ZINC01040964

 MMsINC code: MMs02154038
Type: Neutral
Formula: C13H12INO2S
SMILES:   Ic1ccccc1S(=O)(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C13H12INO2S/c1-10-6-8-11(9-7-10)15-18(16,17)13-5-3-2-4-12(13)14/h2-9,15H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.214 g/mol  logS: -4.51216  SlogP: 3.40042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244453  Sterimol/B1: 3.21637  Sterimol/B2: 4.26406  Sterimol/B3: 4.27283
  Sterimol/B4: 5.9482  Sterimol/L: 11.9943 
 
 Surface and Volume Properties
  Accessible surface: 470.539  Positive charged surface: 213.073  Negative charged surface: 257.465  Volume: 259.75
  Hydrophobic surface: 403.101  Hydrophilic surface: 67.438
 
 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.