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PUBCHEM-ZINC02848346

 MMsINC code: MMs02937084
Type: Neutral
Formula: C8H9N5OS3
SMILES:   s1c(cnc1NC(=O)CSc1sc(nn1)N)C
InChI:   InChI=1/C8H9N5OS3/c1-4-2-10-7(16-4)11-5(14)3-15-8-13-12-6(9)17-8/h2H,3H2,1H3,(H2,9,12)(H,10,11,14)

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Potential Energy
Epot(MMFF94)=26.2907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.392 g/mol  logS: -4.4483  SlogP: 1.61602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00512545  Sterimol/B1: 2.37688  Sterimol/B2: 2.5121  Sterimol/B3: 3.44773
  Sterimol/B4: 3.90485  Sterimol/L: 18.1246 
 
 Surface and Volume Properties
  Accessible surface: 493.916  Positive charged surface: 265.438  Negative charged surface: 228.479  Volume: 231.625
  Hydrophobic surface: 256.903  Hydrophilic surface: 237.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.