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IBS-ZINC02250708

 MMsINC code: MMs01815298
Type: Neutral
Formula: C9H10ClFS
SMILES:   ClCCSCc1cc(F)ccc1
InChI:   InChI=1/C9H10ClFS/c10-4-5-12-7-8-2-1-3-9(11)6-8/h1-3,6H,4-5,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.696 g/mol  logS: -3.41058  SlogP: 3.5641  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.067477  Sterimol/B1: 2.42126  Sterimol/B2: 2.6892  Sterimol/B3: 3.26449
  Sterimol/B4: 5.06019  Sterimol/L: 14.069 
 
 Surface and Volume Properties
  Accessible surface: 406.219  Positive charged surface: 200.619  Negative charged surface: 205.6  Volume: 184.25
  Hydrophobic surface: 300.108  Hydrophilic surface: 106.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.