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ASINEX-ZINC04151511

 MMsINC code: MMs00311165
Type: Neutral
Formula: C18H14N4OS2
SMILES:   S1c2c(-n3c1nnc3SCC(=O)N1CCc3c1cccc3)cccc2
InChI:   InChI=1/C18H14N4OS2/c23-16(21-10-9-12-5-1-2-6-13(12)21)11-24-17-19-20-18-22(17)14-7-3-4-8-15(14)25-18/h1-8H,9-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.469 g/mol  logS: -6.60449  SlogP: 3.41327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00599478  Sterimol/B1: 2.37634  Sterimol/B2: 2.3881  Sterimol/B3: 2.75737
  Sterimol/B4: 6.59387  Sterimol/L: 17.6355 
 
 Surface and Volume Properties
  Accessible surface: 582.674  Positive charged surface: 290.02  Negative charged surface: 292.654  Volume: 324
  Hydrophobic surface: 459.123  Hydrophilic surface: 123.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.