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ENAMINE-ZINC00439564

 MMsINC code: MMs01230517
Type: Neutral
Formula: C14H14N2O2S2
SMILES:   S(C)c1ccc(cc1)\C=N\NS(=O)(=O)c1ccccc1
InChI:   InChI=1/C14H14N2O2S2/c1-19-13-9-7-12(8-10-13)11-15-16-20(17,18)14-5-3-2-4-6-14/h2-11,16H,1H3/b15-11+

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Potential Energy
Epot(MMFF94)=82.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.41 g/mol  logS: -4.53404  SlogP: 2.7209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749971  Sterimol/B1: 2.66333  Sterimol/B2: 3.91743  Sterimol/B3: 4.13947
  Sterimol/B4: 6.78024  Sterimol/L: 14.6337 
 
 Surface and Volume Properties
  Accessible surface: 534.742  Positive charged surface: 259.895  Negative charged surface: 274.846  Volume: 274.625
  Hydrophobic surface: 385.357  Hydrophilic surface: 149.385
 
 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.