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ACDBLOCKS-ZINC02582672

 MMsINC code: MMs00001093
Type: Neutral
Formula: C8H6ClN3S
SMILES:   Clc1cc(ccc1)-c1sc(nn1)N
InChI:   InChI=1/C8H6ClN3S/c9-6-3-1-2-5(4-6)7-11-12-8(10)13-7/h1-4H,(H2,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.676 g/mol  logS: -4.46392  SlogP: 2.4407  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.40322e-07  Sterimol/B1: 2.17779  Sterimol/B2: 2.19221  Sterimol/B3: 2.55103
  Sterimol/B4: 5.9934  Sterimol/L: 12.5851 
 
 Surface and Volume Properties
  Accessible surface: 378.41  Positive charged surface: 156.276  Negative charged surface: 222.134  Volume: 174.625
  Hydrophobic surface: 248.658  Hydrophilic surface: 129.752
 
 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.