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ENAMINE-ZINC01596058

 MMsINC code: MMs01242888
Type: Neutral
Formula: C9H11ClS
SMILES:   ClCCSc1ccc(cc1)C
InChI:   InChI=1/C9H11ClS/c1-8-2-4-9(5-3-8)11-7-6-10/h2-5H,6-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.2364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.706 g/mol  logS: -3.64548  SlogP: 3.32592  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0230835  Sterimol/B1: 2.37717  Sterimol/B2: 2.51224  Sterimol/B3: 2.98329
  Sterimol/B4: 4.81788  Sterimol/L: 13.2654 
 
 Surface and Volume Properties
  Accessible surface: 394.284  Positive charged surface: 194.076  Negative charged surface: 200.207  Volume: 181.5
  Hydrophobic surface: 286.882  Hydrophilic surface: 107.402
 
 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.