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ASINEX-ZINC05015422

 MMsINC code: MMs00435932
Type: Neutral
Formula: C13H12N6OS2
SMILES:   s1ccnc1NC(=O)CSc1nnnn1-c1cc(ccc1)C
InChI:   InChI=1/C13H12N6OS2/c1-9-3-2-4-10(7-9)19-13(16-17-18-19)22-8-11(20)15-12-14-5-6-21-12/h2-7H,8H2,1H3,(H,14,15,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.412 g/mol  logS: -4.61819  SlogP: 2.15802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216116  Sterimol/B1: 2.5227  Sterimol/B2: 3.59627  Sterimol/B3: 4.01875
  Sterimol/B4: 6.27762  Sterimol/L: 18.4708 
 
 Surface and Volume Properties
  Accessible surface: 554.062  Positive charged surface: 276.012  Negative charged surface: 244.04  Volume: 282.875
  Hydrophobic surface: 410.773  Hydrophilic surface: 143.289
 
 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.