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IBS-ZINC02872209

 MMsINC code: MMs01870288
Type: Neutral
Formula: C8H8N4OS4
SMILES:   s1ccnc1NC(=O)CSc1snc(SC)n1
InChI:   InChI=1/C8H8N4OS4/c1-14-7-11-8(17-12-7)16-4-5(13)10-6-9-2-3-15-6/h2-3H,4H2,1H3,(H,9,10,13)

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Potential Energy
Epot(MMFF94)=31.7149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.443 g/mol  logS: -5.43543  SlogP: 2.4473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00536613  Sterimol/B1: 2.37486  Sterimol/B2: 2.37664  Sterimol/B3: 2.97386
  Sterimol/B4: 3.80637  Sterimol/L: 18.4596 
 
 Surface and Volume Properties
  Accessible surface: 503.353  Positive charged surface: 273.907  Negative charged surface: 229.446  Volume: 238.625
  Hydrophobic surface: 290.422  Hydrophilic surface: 212.931
 
 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.