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COMBIBLOCK-ZINC04352781

 MMsINC code: MMs01120399
Type: Neutral
Formula: C13H14N2O2S
SMILES:   S(=O)(=O)(NCc1ccccc1)c1cc(N)ccc1
InChI:   InChI=1/C13H14N2O2S/c14-12-7-4-8-13(9-12)18(16,17)15-10-11-5-2-1-3-6-11/h1-9,15H,10,14H2

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Potential Energy
Epot(MMFF94)=21.1513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.333 g/mol  logS: -2.71164  SlogP: 2.0137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142081  Sterimol/B1: 3.47687  Sterimol/B2: 3.89386  Sterimol/B3: 4.96432
  Sterimol/B4: 5.28576  Sterimol/L: 14.1609 
 
 Surface and Volume Properties
  Accessible surface: 488.021  Positive charged surface: 262.206  Negative charged surface: 225.815  Volume: 241.5
  Hydrophobic surface: 343.107  Hydrophilic surface: 144.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.