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KEYORGANICS-ZINC01388999

 MMsINC code: MMs02098341
Type: Neutral
Formula: C16H11N3O2S3
SMILES:   s1c(cnc1-c1ccccc1)-c1nn(S(=O)(=O)c2sccc2)cc1
InChI:   InChI=1/C16H11N3O2S3/c20-24(21,15-7-4-10-22-15)19-9-8-13(18-19)14-11-17-16(23-14)12-5-2-1-3-6-12/h1-11H

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Potential Energy
Epot(MMFF94)=103.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.481 g/mol  logS: -5.64616  SlogP: 3.9721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493636  Sterimol/B1: 3.68819  Sterimol/B2: 4.13266  Sterimol/B3: 4.84092
  Sterimol/B4: 4.86989  Sterimol/L: 18.3911 
 
 Surface and Volume Properties
  Accessible surface: 594.743  Positive charged surface: 262.541  Negative charged surface: 332.202  Volume: 308.875
  Hydrophobic surface: 479.894  Hydrophilic surface: 114.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.