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ACROSORGANICS-ZINC01737427

MMsINC code: MMs00011785

Type: Neutral
Formula: C7H7ClS
SMILES:   ClCSc1ccccc1
InChI:   InChI=1/C7H7ClS/c8-6-9-7-4-2-1-3-5-7/h1-5H,6H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=26.4227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.652 g/mol  logS: -2.87706  SlogP: 2.975  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0407648  Sterimol/B1: 2.33813  Sterimol/B2: 3.29425  Sterimol/B3: 3.54823
  Sterimol/B4: 4.60178  Sterimol/L: 10.0864 
 
 Surface and Volume Properties
  Accessible surface: 324.907  Positive charged surface: 136.471  Negative charged surface: 188.435  Volume: 144.125
  Hydrophobic surface: 212.149  Hydrophilic surface: 112.758
 
 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.