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ASINEX-ZINC01329397

 MMsINC code: MMs00236644
Type: Neutral
Formula: C18H16N6OS2
SMILES:   s1c(nnc1NC(=O)CSc1ncccc1-c1[nH]c2c(n1)cccc2)CC
InChI:   InChI=1/C18H16N6OS2/c1-2-15-23-24-18(27-15)22-14(25)10-26-17-11(6-5-9-19-17)16-20-12-7-3-4-8-13(12)21-16/h3-9H,2,10H2,1H3,(H,20,21)(H,22,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.499 g/mol  logS: -6.69346  SlogP: 3.76957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0098296  Sterimol/B1: 2.02488  Sterimol/B2: 3.46466  Sterimol/B3: 5.51793
  Sterimol/B4: 8.02302  Sterimol/L: 19.4554 
 
 Surface and Volume Properties
  Accessible surface: 673.355  Positive charged surface: 408.049  Negative charged surface: 265.306  Volume: 349.875
  Hydrophobic surface: 497.416  Hydrophilic surface: 175.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.