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ENAMINE-ZINC01712721

 MMsINC code: MMs01243558
Type: Neutral
Formula: C8H8Cl2S
SMILES:   Clc1ccc(SCCCl)cc1
InChI:   InChI=1/C8H8Cl2S/c9-5-6-11-8-3-1-7(10)2-4-8/h1-4H,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.124 g/mol  logS: -3.90585  SlogP: 3.6709  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0216882  Sterimol/B1: 2.37335  Sterimol/B2: 2.37699  Sterimol/B3: 2.5569
  Sterimol/B4: 5.30867  Sterimol/L: 13.4489 
 
 Surface and Volume Properties
  Accessible surface: 386.283  Positive charged surface: 147.51  Negative charged surface: 238.773  Volume: 176.375
  Hydrophobic surface: 280.08  Hydrophilic surface: 106.203
 
 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.