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ASINEX-ZINC01354746

 MMsINC code: MMs00243879
Type: Neutral
Formula: C17H14N4O2S2
SMILES:   s1cc(nc1NC(=O)CSc1nc2cc(OC)ccc2cc1C#N)C
InChI:   InChI=1/C17H14N4O2S2/c1-10-8-25-17(19-10)21-15(22)9-24-16-12(7-18)5-11-3-4-13(23-2)6-14(11)20-16/h3-6,8H,9H2,1-2H3,(H,19,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.457 g/mol  logS: -5.48858  SlogP: 3.6108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00469626  Sterimol/B1: 2.37607  Sterimol/B2: 2.51214  Sterimol/B3: 3.90244
  Sterimol/B4: 9.17761  Sterimol/L: 18.6323 
 
 Surface and Volume Properties
  Accessible surface: 626.914  Positive charged surface: 364.792  Negative charged surface: 256.811  Volume: 326.875
  Hydrophobic surface: 426.28  Hydrophilic surface: 200.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.