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PUBCHEM-ZINC06556282

 MMsINC code: MMs03794187
Type: Neutral
Formula: C7H9N3OS3
SMILES:   s1c(ccc1S(=O)C)\C=N\NC(=S)N
InChI:   InChI=1/C7H9N3OS3/c1-14(11)6-3-2-5(13-6)4-9-10-7(8)12/h2-4H,1H3,(H3,8,10,12)/b9-4+/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=26.9149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.367 g/mol  logS: -2.97906  SlogP: 0.6526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289907  Sterimol/B1: 2.16112  Sterimol/B2: 2.32992  Sterimol/B3: 3.78382
  Sterimol/B4: 5.81139  Sterimol/L: 15.2705 
 
 Surface and Volume Properties
  Accessible surface: 450.807  Positive charged surface: 228.345  Negative charged surface: 222.462  Volume: 203.25
  Hydrophobic surface: 204.423  Hydrophilic surface: 246.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.