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ENAMINE-ZINC06566847

 MMsINC code: MMs01675807
Type: Neutral
Formula: C21H15N5OS
SMILES:   s1cccc1-c1nn(cc1C(=O)Nc1cc2[nH]ncc2cc1)-c1ccccc1
InChI:   InChI=1/C21H15N5OS/c27-21(23-15-9-8-14-12-22-24-18(14)11-15)17-13-26(16-5-2-1-3-6-16)25-20(17)19-7-4-10-28-19/h1-13H,(H,22,24)(H,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.451 g/mol  logS: -5.80923  SlogP: 4.7294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211476  Sterimol/B1: 2.9047  Sterimol/B2: 3.25235  Sterimol/B3: 3.70226
  Sterimol/B4: 9.85687  Sterimol/L: 17.9782 
 
 Surface and Volume Properties
  Accessible surface: 641.914  Positive charged surface: 331.261  Negative charged surface: 305.429  Volume: 353
  Hydrophobic surface: 526.321  Hydrophilic surface: 115.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.