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PUBCHEM-ZINC05412930

 MMsINC code: MMs03261092
Type: Neutral
Formula: C6H8ClN5O2S
SMILES:   Clc1sc(cn1)CN\C(=N\C)\N[N+](=O)[O-]
InChI:   InChI=1/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)

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Potential Energy
Epot(MMFF94)=-10.4814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.682 g/mol  logS: -2.69821  SlogP: 0.9196  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0650454  Sterimol/B1: 2.54437  Sterimol/B2: 3.50349  Sterimol/B3: 3.55527
  Sterimol/B4: 6.45339  Sterimol/L: 13.581 
 
 Surface and Volume Properties
  Accessible surface: 435.925  Positive charged surface: 209.732  Negative charged surface: 226.194  Volume: 193.25
  Hydrophobic surface: 278.401  Hydrophilic surface: 157.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.