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CHEMBRIDGE-ZINC01107356

 MMsINC code: MMs00660774
Type: Neutral
Formula: C22H15N3OS2
SMILES:   S1c2c(-n3c1nnc3SC(C(=O)c1ccccc1)c1ccccc1)cccc2
InChI:   InChI=1/C22H15N3OS2/c26-19(15-9-3-1-4-10-15)20(16-11-5-2-6-12-16)28-22-24-23-21-25(22)17-13-7-8-14-18(17)27-21/h1-14,20H/t20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.514 g/mol  logS: -8.39733  SlogP: 5.5437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113032  Sterimol/B1: 2.47359  Sterimol/B2: 3.37239  Sterimol/B3: 5.55342
  Sterimol/B4: 8.27938  Sterimol/L: 17.3548 
 
 Surface and Volume Properties
  Accessible surface: 635.13  Positive charged surface: 291.47  Negative charged surface: 343.661  Volume: 366.25
  Hydrophobic surface: 539.033  Hydrophilic surface: 96.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.