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PUBCHEM-ZINC05730808

 MMsINC code: MMs03362861
Type: Neutral
Formula: C13H14N2O2S2
SMILES:   s1cccc1/C(=N\NS(=O)(=O)c1ccccc1C)/C
InChI:   InChI=1/C13H14N2O2S2/c1-10-6-3-4-8-13(10)19(16,17)15-14-11(2)12-7-5-9-18-12/h3-9,15H,1-2H3/b14-11-

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Potential Energy
Epot(MMFF94)=97.8328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.399 g/mol  logS: -3.78594  SlogP: 2.75902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144536  Sterimol/B1: 2.38638  Sterimol/B2: 3.30264  Sterimol/B3: 4.89553
  Sterimol/B4: 6.87545  Sterimol/L: 13.6803 
 
 Surface and Volume Properties
  Accessible surface: 487.208  Positive charged surface: 231.684  Negative charged surface: 255.524  Volume: 258.375
  Hydrophobic surface: 405.362  Hydrophilic surface: 81.846
 
 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.