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PUBCHEM-ZINC00481170

 MMsINC code: MMs02690001
Type: Neutral
Formula: C13H9Cl2NOS
SMILES:   Clc1cc(Cl)ccc1OC(=S)Nc1ccccc1
InChI:   InChI=1/C13H9Cl2NOS/c14-9-6-7-12(11(15)8-9)17-13(18)16-10-4-2-1-3-5-10/h1-8H,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.193 g/mol  logS: -6.09966  SlogP: 4.7692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679563  Sterimol/B1: 2.70264  Sterimol/B2: 3.36963  Sterimol/B3: 3.97292
  Sterimol/B4: 5.33507  Sterimol/L: 15.3444 
 
 Surface and Volume Properties
  Accessible surface: 489.472  Positive charged surface: 194.414  Negative charged surface: 295.058  Volume: 250.625
  Hydrophobic surface: 422.104  Hydrophilic surface: 67.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.