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PUBCHEM-ZINC03716250

 MMsINC code: MMs03055466
Type: Neutral
Formula: C8H5Cl2N3S
SMILES:   Clc1cccc(Cl)c1-c1sc(nn1)N
InChI:   InChI=1/C8H5Cl2N3S/c9-4-2-1-3-5(10)6(4)7-12-13-8(11)14-7/h1-3H,(H2,11,13)

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Potential Energy
Epot(MMFF94)=60.6829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.121 g/mol  logS: -5.19821  SlogP: 3.0941  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.81277e-07  Sterimol/B1: 2.1768  Sterimol/B2: 2.1932  Sterimol/B3: 4.4931
  Sterimol/B4: 5.00319  Sterimol/L: 12.5717 
 
 Surface and Volume Properties
  Accessible surface: 387.704  Positive charged surface: 162.554  Negative charged surface: 225.15  Volume: 187.625
  Hydrophobic surface: 263.296  Hydrophilic surface: 124.408
 
 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.