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PUBCHEM-ZINC05283144

 MMsINC code: MMs03231541
Type: Neutral
Formula: C9H11N3S2
SMILES:   s1cc(cc1)\C=N\N=C(/SCC=C)\N
InChI:   InChI=1/C9H11N3S2/c1-2-4-14-9(10)12-11-6-8-3-5-13-7-8/h2-3,5-7H,1,4H2,(H2,10,12)/b11-6+

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Potential Energy
Epot(MMFF94)=17.5144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.34 g/mol  logS: -3.16883  SlogP: 2.3159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187056  Sterimol/B1: 2.33171  Sterimol/B2: 2.58406  Sterimol/B3: 3.27031
  Sterimol/B4: 6.33443  Sterimol/L: 15.3987 
 
 Surface and Volume Properties
  Accessible surface: 458.979  Positive charged surface: 232.992  Negative charged surface: 225.987  Volume: 212.5
  Hydrophobic surface: 272.947  Hydrophilic surface: 186.032
 
 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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Ions/Tautomers related molecules: no related molecules available.