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NCID-ZINC01557348

 MMsINC code: MMs02220548
Type: Neutral
Formula: C12H12N2O2S2
SMILES:   s1cc(cc1)\C=N\NS(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C12H12N2O2S2/c1-10-2-4-12(5-3-10)18(15,16)14-13-8-11-6-7-17-9-11/h2-9,14H,1H3/b13-8+

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Potential Energy
Epot(MMFF94)=71.9873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.372 g/mol  logS: -3.64031  SlogP: 2.36892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976024  Sterimol/B1: 2.74408  Sterimol/B2: 2.79979  Sterimol/B3: 4.52139
  Sterimol/B4: 7.53775  Sterimol/L: 14.3833 
 
 Surface and Volume Properties
  Accessible surface: 499.468  Positive charged surface: 224.776  Negative charged surface: 274.693  Volume: 245.125
  Hydrophobic surface: 390.207  Hydrophilic surface: 109.261
 
 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.