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ASINEX-ZINC00779952

 MMsINC code: MMs00159881
Type: Neutral
Formula: C19H14N4OS2
SMILES:   s1ccnc1NC(=O)CSc1nc(nc2c1cccc2)-c1ccccc1
InChI:   InChI=1/C19H14N4OS2/c24-16(22-19-20-10-11-25-19)12-26-18-14-8-4-5-9-15(14)21-17(23-18)13-6-2-1-3-7-13/h1-11H,12H2,(H,20,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.48 g/mol  logS: -7.62054  SlogP: 4.4841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00230925  Sterimol/B1: 2.37438  Sterimol/B2: 2.37571  Sterimol/B3: 2.55281
  Sterimol/B4: 11.6315  Sterimol/L: 17.0156 
 
 Surface and Volume Properties
  Accessible surface: 620.528  Positive charged surface: 322.559  Negative charged surface: 286.898  Volume: 342.25
  Hydrophobic surface: 490.001  Hydrophilic surface: 130.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.