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CHEMDIV-ZINC00079533

 MMsINC code: MMs00831097
Type: Neutral
Formula: C16H11N3OS2
SMILES:   s1cccc1C(=O)Nc1cc(ccc1)-c1nc2SC=Cn2c1
InChI:   InChI=1/C16H11N3OS2/c20-15(14-5-2-7-21-14)17-12-4-1-3-11(9-12)13-10-19-6-8-22-16(19)18-13/h1-10H,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6425 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: 0.0105304  Sterimol/B1: 2.52381  Sterimol/B2: 2.53779  Sterimol/B3: 3.13345
  Sterimol/B4: 8.80433  Sterimol/L: 17.3901 
 
 Surface and Volume Properties
  Accessible surface: 550.23  Positive charged surface: 231.472  Negative charged surface: 318.759  Volume: 287.375
  Hydrophobic surface: 464.761  Hydrophilic surface: 85.469
 
 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.