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ENAMINE-ZINC03285514

 MMsINC code: MMs01350369
Type: Neutral
Formula: C22H18N2S2
SMILES:   s1c2c(nc1-c1c3CCCCc3sc1\N=C\c1ccccc1)cccc2
InChI:   InChI=1/C22H18N2S2/c1-2-8-15(9-3-1)14-23-21-20(16-10-4-6-12-18(16)25-21)22-24-17-11-5-7-13-19(17)26-22/h1-3,5,7-9,11,13-14H,4,6,10,12H2/b23-14+

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Potential Energy
Epot(MMFF94)=97.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.532 g/mol  logS: -7.73421  SlogP: 6.65414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131071  Sterimol/B1: 2.9569  Sterimol/B2: 2.96129  Sterimol/B3: 3.93835
  Sterimol/B4: 9.91636  Sterimol/L: 16.1868 
 
 Surface and Volume Properties
  Accessible surface: 610.677  Positive charged surface: 353.411  Negative charged surface: 257.267  Volume: 356.25
  Hydrophobic surface: 572.455  Hydrophilic surface: 38.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.