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CHEMBLOCK-ZINC01427075

 MMsINC code: MMs00521592
Type: Neutral
Formula: C13H10IN3O2S
SMILES:   Ic1ccc(S(=O)(=O)Nc2c3[nH]ncc3ccc2)cc1
InChI:   InChI=1/C13H10IN3O2S/c14-10-4-6-11(7-5-10)20(18,19)17-12-3-1-2-9-8-15-16-13(9)12/h1-8,17H,(H,15,16)

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Potential Energy
Epot(MMFF94)=49.9519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.212 g/mol  logS: -4.32096  SlogP: 2.9683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.326844  Sterimol/B1: 3.16631  Sterimol/B2: 3.56523  Sterimol/B3: 6.04519
  Sterimol/B4: 6.08238  Sterimol/L: 12.6642 
 
 Surface and Volume Properties
  Accessible surface: 500.661  Positive charged surface: 213.941  Negative charged surface: 281.848  Volume: 268.375
  Hydrophobic surface: 368.871  Hydrophilic surface: 131.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.