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ENAMINE-ZINC02647219

 MMsINC code: MMs01272977
Type: Neutral
Formula: C16H11N3OS2
SMILES:   s1cccc1C(=O)Nc1ccc(cc1)-c1nc2SC=Cn2c1
InChI:   InChI=1/C16H11N3OS2/c20-15(14-2-1-8-21-14)17-12-5-3-11(4-6-12)13-10-19-7-9-22-16(19)18-13/h1-10H,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.416 g/mol  logS: -5.27054  SlogP: 4.3978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00635254  Sterimol/B1: 2.37455  Sterimol/B2: 2.77946  Sterimol/B3: 3.01265
  Sterimol/B4: 5.07119  Sterimol/L: 19.5703 
 
 Surface and Volume Properties
  Accessible surface: 552.311  Positive charged surface: 234.954  Negative charged surface: 317.357  Volume: 286
  Hydrophobic surface: 466.952  Hydrophilic surface: 85.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.