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CHEMBLOCK-ZINC00112302

 MMsINC code: MMs00499695
Type: Neutral
Formula: C8H6ClN3S2
SMILES:   ClC/1=NSS\C\1=N/c1ccccc1N
InChI:   InChI=1/C8H6ClN3S2/c9-7-8(13-14-12-7)11-6-4-2-1-3-5(6)10/h1-4H,10H2/b11-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.742 g/mol  logS: -5.22116  SlogP: 3.2461  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0605572  Sterimol/B1: 3.39553  Sterimol/B2: 3.46342  Sterimol/B3: 3.46453
  Sterimol/B4: 5.17021  Sterimol/L: 11.5606 
 
 Surface and Volume Properties
  Accessible surface: 400.205  Positive charged surface: 204.95  Negative charged surface: 195.255  Volume: 194.75
  Hydrophobic surface: 243.953  Hydrophilic surface: 156.252
 
 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.