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ASINEX-ZINC01422657

 MMsINC code: MMs00254096
Type: Neutral
Formula: C7H8N4S3
SMILES:   s1c(nnc1SCc1nc(sc1)C)N
InChI:   InChI=1/C7H8N4S3/c1-4-9-5(2-12-4)3-13-7-11-10-6(8)14-7/h2H,3H2,1H3,(H2,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.367 g/mol  logS: -3.44985  SlogP: 2.44392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314899  Sterimol/B1: 2.47504  Sterimol/B2: 2.78184  Sterimol/B3: 3.63067
  Sterimol/B4: 5.37658  Sterimol/L: 15.233 
 
 Surface and Volume Properties
  Accessible surface: 437.816  Positive charged surface: 210.016  Negative charged surface: 227.801  Volume: 199.625
  Hydrophobic surface: 256.805  Hydrophilic surface: 181.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.