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PUBCHEM-ZINC06279084

 MMsINC code: MMs03654590
Type: Neutral
Formula: C13H14N2O2S2
SMILES:   s1c(ccc1/C(=N\NS(=O)(=O)c1ccccc1)/C)C
InChI:   InChI=1/C13H14N2O2S2/c1-10-8-9-13(18-10)11(2)14-15-19(16,17)12-6-4-3-5-7-12/h3-9,15H,1-2H3/b14-11+

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Potential Energy
Epot(MMFF94)=82.1685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.399 g/mol  logS: -3.93886  SlogP: 2.75902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844957  Sterimol/B1: 3.27249  Sterimol/B2: 3.62954  Sterimol/B3: 4.79558
  Sterimol/B4: 6.20561  Sterimol/L: 14.4133 
 
 Surface and Volume Properties
  Accessible surface: 512.541  Positive charged surface: 246.423  Negative charged surface: 266.118  Volume: 262
  Hydrophobic surface: 424.455  Hydrophilic surface: 88.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.