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PUBCHEM-ZINC03906169

 MMsINC code: MMs03084026
Type: Neutral
Formula: C14H14N2O2S
SMILES:   S(=O)(=O)(\N=C(/N)\c1ccccc1)c1ccccc1C
InChI:   InChI=1/C14H14N2O2S/c1-11-7-5-6-10-13(11)19(17,18)16-14(15)12-8-3-2-4-9-12/h2-10H,1H3,(H2,15,16)

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Potential Energy
Epot(MMFF94)=58.0723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.344 g/mol  logS: -3.93919  SlogP: 2.08922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102904  Sterimol/B1: 2.36779  Sterimol/B2: 3.70215  Sterimol/B3: 5.14038
  Sterimol/B4: 5.6044  Sterimol/L: 14.6122 
 
 Surface and Volume Properties
  Accessible surface: 484.372  Positive charged surface: 243.03  Negative charged surface: 241.342  Volume: 250.75
  Hydrophobic surface: 387.41  Hydrophilic surface: 96.962
 
 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.