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ACROSORGANICS-ZINC00158751

MMsINC code: MMs00005848

Type: Neutral
Formula: C5H4OS
SMILES:   s1cccc1C=O
InChI:   InChI=1/C5H4OS/c6-4-5-2-1-3-7-5/h1-4H

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=15.4202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.152 g/mol  logS: -1.19766  SlogP: 1.5606  Reactive groups: 1
 
 Topological Properties
  Globularity: 3.2676e-07  Sterimol/B1: 2.18322  Sterimol/B2: 2.18678  Sterimol/B3: 2.8445
  Sterimol/B4: 4.40173  Sterimol/L: 8.69428 
 
 Surface and Volume Properties
  Accessible surface: 259.244  Positive charged surface: 111.703  Negative charged surface: 147.54  Volume: 99.75
  Hydrophobic surface: 196.311  Hydrophilic surface: 62.933
 
 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.