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ASINEX-ZINC04161017

 MMsINC code: MMs00312266
Type: Neutral
Formula: C17H13N5OS3
SMILES:   s1c(cnc1NC(=O)CSc1ncnc2c1snc2-c1ccccc1)C
InChI:   InChI=1/C17H13N5OS3/c1-10-7-18-17(25-10)21-12(23)8-24-16-15-14(19-9-20-16)13(22-26-15)11-5-3-2-4-6-11/h2-7,9H,8H2,1H3,(H,18,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.16 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.523 g/mol  logS: -6.3137  SlogP: 4.24902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00634498  Sterimol/B1: 2.58119  Sterimol/B2: 2.70225  Sterimol/B3: 4.36395
  Sterimol/B4: 4.66547  Sterimol/L: 22.3881 
 
 Surface and Volume Properties
  Accessible surface: 646.817  Positive charged surface: 410.803  Negative charged surface: 236.014  Volume: 341
  Hydrophobic surface: 471.977  Hydrophilic surface: 174.84
 
 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.