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NCID-ZINC01665934

 MMsINC code: MMs02302062
Type: Neutral
Formula: C8H4Cl3NS
SMILES:   ClC(Cl)(Cl)c1sc2c(n1)cccc2
InChI:   InChI=1/C8H4Cl3NS/c9-8(10,11)7-12-5-3-1-2-4-6(5)13-7/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.552 g/mol  logS: -4.28313  SlogP: 4.4345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368369  Sterimol/B1: 2.89595  Sterimol/B2: 3.08085  Sterimol/B3: 3.74222
  Sterimol/B4: 4.77915  Sterimol/L: 11.5359 
 
 Surface and Volume Properties
  Accessible surface: 396.204  Positive charged surface: 102.643  Negative charged surface: 293.561  Volume: 188.5
  Hydrophobic surface: 206.461  Hydrophilic surface: 189.743
 
 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.