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ASINEX-ZINC00053433

 MMsINC code: MMs00065860
Type: Neutral
Formula: C12H11N5OS2
SMILES:   s1c2c(nc1NC(=O)CSc1nncn1C)cccc2
InChI:   InChI=1/C12H11N5OS2/c1-17-7-13-16-12(17)19-6-10(18)15-11-14-8-4-2-3-5-9(8)20-11/h2-5,7H,6H2,1H3,(H,14,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.386 g/mol  logS: -4.78381  SlogP: 2.5148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00421783  Sterimol/B1: 2.37494  Sterimol/B2: 2.513  Sterimol/B3: 2.52818
  Sterimol/B4: 5.37642  Sterimol/L: 18.2482 
 
 Surface and Volume Properties
  Accessible surface: 522.309  Positive charged surface: 316.71  Negative charged surface: 205.599  Volume: 262.5
  Hydrophobic surface: 362.663  Hydrophilic surface: 159.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.