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ACDBLOCKS-ZINC00193067

 MMsINC code: MMs00000150
Type: Neutral
Formula: C8H5Cl2N3S
SMILES:   Clc1cc(Cl)ccc1-c1sc(nn1)N
InChI:   InChI=1/C8H5Cl2N3S/c9-4-1-2-5(6(10)3-4)7-12-13-8(11)14-7/h1-3H,(H2,11,13)

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Potential Energy
Epot(MMFF94)=53.1058 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: 3.81694e-07  Sterimol/B1: 2.17673  Sterimol/B2: 2.19327  Sterimol/B3: 2.58731
  Sterimol/B4: 5.7547  Sterimol/L: 13.7861 
 
 Surface and Volume Properties
  Accessible surface: 390.72  Positive charged surface: 148.989  Negative charged surface: 241.732  Volume: 189.25
  Hydrophobic surface: 260.717  Hydrophilic surface: 130.003
 
 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.