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IBS-ZINC02316451

 MMsINC code: MMs01830743
Type: Neutral
Formula: C17H13IN4O3S3
SMILES:   Ic1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2sccn2)cc1
InChI:   InChI=1/C17H13IN4O3S3/c18-14-4-2-1-3-13(14)15(23)21-16(26)20-11-5-7-12(8-6-11)28(24,25)22-17-19-9-10-27-17/h1-10H,(H,19,22)(H2,20,21,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 544.418 g/mol  logS: -6.94309  SlogP: 3.6753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220496  Sterimol/B1: 2.9478  Sterimol/B2: 3.23452  Sterimol/B3: 3.84383
  Sterimol/B4: 7.19465  Sterimol/L: 19.4204 
 
 Surface and Volume Properties
  Accessible surface: 659.6  Positive charged surface: 295.245  Negative charged surface: 364.354  Volume: 372.75
  Hydrophobic surface: 455.157  Hydrophilic surface: 204.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.