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ENAMINE-ZINC03587218

 MMsINC code: MMs01518158
Type: Neutral
Formula: C21H17N3OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)c2ccccc2)n1Cc1ccccc1
InChI:   InChI=1/C21H17N3OS2/c25-18(17-10-5-2-6-11-17)15-27-21-23-22-20(19-12-7-13-26-19)24(21)14-16-8-3-1-4-9-16/h1-13H,14-15H2

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Potential Energy
Epot(MMFF94)=87.9566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.519 g/mol  logS: -7.67589  SlogP: 5.2963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456919  Sterimol/B1: 2.18694  Sterimol/B2: 2.37583  Sterimol/B3: 5.04538
  Sterimol/B4: 8.94924  Sterimol/L: 18.5669 
 
 Surface and Volume Properties
  Accessible surface: 638.63  Positive charged surface: 315.29  Negative charged surface: 323.339  Volume: 364.875
  Hydrophobic surface: 538.235  Hydrophilic surface: 100.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.