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ASINEX-ZINC00453212

 MMsINC code: MMs00135394
Type: Tautomer
Formula: C9H8N4S2
SMILES:   s1cc(nc1N)-c1n2C=CSc2nc1C
InChI:   InChI=1/C9H8N4S2/c1-5-7(6-4-15-8(10)12-6)13-2-3-14-9(13)11-5/h2-4H,1H3,(H2,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.323 g/mol  logS: -2.96832  SlogP: 2.43112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284295  Sterimol/B1: 2.41369  Sterimol/B2: 2.51892  Sterimol/B3: 2.67697
  Sterimol/B4: 7.29719  Sterimol/L: 12.5557 
 
 Surface and Volume Properties
  Accessible surface: 413.355  Positive charged surface: 192.385  Negative charged surface: 220.97  Volume: 200
  Hydrophobic surface: 288.445  Hydrophilic surface: 124.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00135393
ASINEX-ZINC00453212