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CHEMBRIDGE-ZINC01103123

 MMsINC code: MMs00660513
Type: Neutral
Formula: C21H17N3OS3
SMILES:   s1cccc1C(=O)Nc1ccccc1Sc1ncnc2sc3CCCCc3c12
InChI:   InChI=1/C21H17N3OS3/c25-19(17-10-5-11-26-17)24-14-7-2-4-9-16(14)28-21-18-13-6-1-3-8-15(13)27-20(18)22-12-23-21/h2,4-5,7,9-12H,1,3,6,8H2,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.585 g/mol  logS: -8.57466  SlogP: 6.03504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158012  Sterimol/B1: 3.34631  Sterimol/B2: 3.71649  Sterimol/B3: 5.57772
  Sterimol/B4: 10.3783  Sterimol/L: 14.1311 
 
 Surface and Volume Properties
  Accessible surface: 637.713  Positive charged surface: 353.211  Negative charged surface: 280.446  Volume: 372.5
  Hydrophobic surface: 544.635  Hydrophilic surface: 93.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.