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ENAMINE-ZINC06567004

 MMsINC code: MMs01675967
Type: Neutral
Formula: C21H18N2OS2
SMILES:   s1cccc1C(=O)CSc1nc2c(n1CCc1ccccc1)cccc2
InChI:   InChI=1/C21H18N2OS2/c24-19(20-11-6-14-25-20)15-26-21-22-17-9-4-5-10-18(17)23(21)13-12-16-7-2-1-3-8-16/h1-11,14H,12-13,15H2

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Potential Energy
Epot(MMFF94)=62.0125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.52 g/mol  logS: -7.05702  SlogP: 5.58187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143564  Sterimol/B1: 2.6662  Sterimol/B2: 2.79886  Sterimol/B3: 2.86379
  Sterimol/B4: 11.2422  Sterimol/L: 18.3128 
 
 Surface and Volume Properties
  Accessible surface: 647.066  Positive charged surface: 322.992  Negative charged surface: 324.073  Volume: 358.875
  Hydrophobic surface: 569.244  Hydrophilic surface: 77.822
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.