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IFLAB-ZINC00086291

 MMsINC code: MMs01973465
Type: Neutral
Formula: C9H5Cl2NS
SMILES:   ClC(Cl)=Cc1sc2c(n1)cccc2
InChI:   InChI=1/C9H5Cl2NS/c10-8(11)5-9-12-6-3-1-2-4-7(6)13-9/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.118 g/mol  logS: -4.03326  SlogP: 4.1812  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.52595e-08  Sterimol/B1: 2.18384  Sterimol/B2: 2.18616  Sterimol/B3: 3.22676
  Sterimol/B4: 4.74095  Sterimol/L: 13.1926 
 
 Surface and Volume Properties
  Accessible surface: 390.419  Positive charged surface: 135.978  Negative charged surface: 254.441  Volume: 184.625
  Hydrophobic surface: 350.525  Hydrophilic surface: 39.894
 
 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.