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IFLAB-ZINC04585861

 MMsINC code: MMs02063955
Type: Neutral
Formula: C12H12N2OS2
SMILES:   s1ccnc1NC(=O)c1ccc(SCC)cc1
InChI:   InChI=1/C12H12N2OS2/c1-2-16-10-5-3-9(4-6-10)11(15)14-12-13-7-8-17-12/h3-8H,2H2,1H3,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=48.4703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.373 g/mol  logS: -4.17485  SlogP: 3.5074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0061998  Sterimol/B1: 2.37509  Sterimol/B2: 2.37511  Sterimol/B3: 2.85061
  Sterimol/B4: 5.42997  Sterimol/L: 16.9413 
 
 Surface and Volume Properties
  Accessible surface: 474.55  Positive charged surface: 264.764  Negative charged surface: 209.785  Volume: 240.375
  Hydrophobic surface: 352.347  Hydrophilic surface: 122.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.