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KEYORGANICS-ZINC01735561

 MMsINC code: MMs02109839
Type: Neutral
Formula: C8H6ClNS
SMILES:   ClCc1sc2c(n1)cccc2
InChI:   InChI=1/C8H6ClNS/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.662 g/mol  logS: -2.64065  SlogP: 3.3015  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0290354  Sterimol/B1: 2.27332  Sterimol/B2: 3.07977  Sterimol/B3: 3.56807
  Sterimol/B4: 4.77966  Sterimol/L: 11.4016 
 
 Surface and Volume Properties
  Accessible surface: 357.068  Positive charged surface: 153.773  Negative charged surface: 203.295  Volume: 159.75
  Hydrophobic surface: 254.364  Hydrophilic surface: 102.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.