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OAKWOOD-ZINC04269049

 MMsINC code: MMs02550692
Type: Neutral
Formula: C8H7ClOS
SMILES:   ClC(Sc1ccccc1C)=O
InChI:   InChI=1/C8H7ClOS/c1-6-4-2-3-5-7(6)11-8(9)10/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.662 g/mol  logS: -3.7753  SlogP: 3.44592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999207  Sterimol/B1: 2.45828  Sterimol/B2: 2.91259  Sterimol/B3: 3.5468
  Sterimol/B4: 5.80282  Sterimol/L: 11.1712 
 
 Surface and Volume Properties
  Accessible surface: 352.711  Positive charged surface: 133.96  Negative charged surface: 218.751  Volume: 161.625
  Hydrophobic surface: 215.748  Hydrophilic surface: 136.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.