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ACROSORGANICS-ZINC00404320

 MMsINC code: MMs00007690
Type: Neutral
Formula: C7H7ClS
SMILES:   Clc1ccc(cc1)CS
InChI:   InChI=1/C7H7ClS/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.1481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.652 g/mol  logS: -3.08119  SlogP: 3.0362  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0620895  Sterimol/B1: 2.29704  Sterimol/B2: 2.42098  Sterimol/B3: 3.55315
  Sterimol/B4: 4.81663  Sterimol/L: 11.4289 
 
 Surface and Volume Properties
  Accessible surface: 332.678  Positive charged surface: 147.984  Negative charged surface: 184.694  Volume: 144.375
  Hydrophobic surface: 272.58  Hydrophilic surface: 60.098
 
 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.