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ACDBLOCKS-ZINC03716274

 MMsINC code: MMs00001392
Type: Neutral
Formula: C8H5Cl2N3S
SMILES:   Clc1cc(ccc1Cl)-c1sc(nn1)N
InChI:   InChI=1/C8H5Cl2N3S/c9-5-2-1-4(3-6(5)10)7-12-13-8(11)14-7/h1-3H,(H2,11,13)

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Potential Energy
Epot(MMFF94)=35.5195 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: 3.9894e-07  Sterimol/B1: 2.17936  Sterimol/B2: 2.19064  Sterimol/B3: 2.45402
  Sterimol/B4: 6.08668  Sterimol/L: 13.801 
 
 Surface and Volume Properties
  Accessible surface: 397.435  Positive charged surface: 142.255  Negative charged surface: 255.18  Volume: 190.875
  Hydrophobic surface: 269.445  Hydrophilic surface: 127.99
 
 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.