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ASINEX-ZINC00837238

 MMsINC code: MMs00187084
Type: Neutral
Formula: C21H17N3S2
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=S)Nc2ccccc2)cc1)C
InChI:   InChI=1/C21H17N3S2/c1-14-7-12-18-19(13-14)26-20(24-18)15-8-10-17(11-9-15)23-21(25)22-16-5-3-2-4-6-16/h2-13H,1H3,(H2,22,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.52 g/mol  logS: -8.31338  SlogP: 6.08062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220889  Sterimol/B1: 2.6016  Sterimol/B2: 3.00707  Sterimol/B3: 3.68225
  Sterimol/B4: 6.00377  Sterimol/L: 21.2899 
 
 Surface and Volume Properties
  Accessible surface: 639.373  Positive charged surface: 347.034  Negative charged surface: 292.339  Volume: 351.5
  Hydrophobic surface: 531.294  Hydrophilic surface: 108.079
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.