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ASINEX-ZINC05015430

 MMsINC code: MMs00435937
Type: Neutral
Formula: C14H14N6OS2
SMILES:   s1ccnc1NC(=O)CSc1nnnn1-c1cc(ccc1C)C
InChI:   InChI=1/C14H14N6OS2/c1-9-3-4-10(2)11(7-9)20-14(17-18-19-20)23-8-12(21)16-13-15-5-6-22-13/h3-7H,8H2,1-2H3,(H,15,16,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.439 g/mol  logS: -4.77866  SlogP: 2.46644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451013  Sterimol/B1: 2.09716  Sterimol/B2: 2.47236  Sterimol/B3: 4.43256
  Sterimol/B4: 8.63414  Sterimol/L: 17.1609 
 
 Surface and Volume Properties
  Accessible surface: 575.898  Positive charged surface: 300.352  Negative charged surface: 242.465  Volume: 302.75
  Hydrophobic surface: 438.812  Hydrophilic surface: 137.086
 
 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.