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CHEMBLOCK-ZINC00756952

 MMsINC code: MMs00509262
Type: Neutral
Formula: C20H13N5OS2
SMILES:   s1c2c(nc1NC(=O)CSc1nc(ccc1C#N)-c1ccncc1)cccc2
InChI:   InChI=1/C20H13N5OS2/c21-11-14-5-6-15(13-7-9-22-10-8-13)23-19(14)27-12-18(26)25-20-24-16-3-1-2-4-17(16)28-20/h1-10H,12H2,(H,24,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.49 g/mol  logS: -6.23065  SlogP: 4.35578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00147211  Sterimol/B1: 2.37368  Sterimol/B2: 2.37543  Sterimol/B3: 4.46966
  Sterimol/B4: 8.60396  Sterimol/L: 19.4474 
 
 Surface and Volume Properties
  Accessible surface: 659.462  Positive charged surface: 359.053  Negative charged surface: 294.874  Volume: 357.5
  Hydrophobic surface: 443.235  Hydrophilic surface: 216.227
 
 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.