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IBS-ZINC02371665

 MMsINC code: MMs01846015
Type: Neutral
Formula: C17H13FN4O3S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc(F)ccc2)cc1
InChI:   InChI=1/C17H13FN4O3S3/c18-12-3-1-2-11(10-12)15(23)21-16(26)20-13-4-6-14(7-5-13)28(24,25)22-17-19-8-9-27-17/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)=114.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.512 g/mol  logS: -6.24655  SlogP: 3.2098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220188  Sterimol/B1: 3.0046  Sterimol/B2: 3.78806  Sterimol/B3: 4.62454
  Sterimol/B4: 5.55391  Sterimol/L: 19.4152 
 
 Surface and Volume Properties
  Accessible surface: 632.314  Positive charged surface: 302.178  Negative charged surface: 330.135  Volume: 345.375
  Hydrophobic surface: 411.3  Hydrophilic surface: 221.014
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.