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ACROSORGANICS-ZINC00409165

 MMsINC code: MMs00007912
Type: Neutral
Formula: C8H10O2S
SMILES:   s1cc(cc1)CC(OCC)=O
InChI:   InChI=1/C8H10O2S/c1-2-10-8(9)5-7-3-4-11-6-7/h3-4,6H,2,5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.232 g/mol  logS: -1.80904  SlogP: 1.85367  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0800418  Sterimol/B1: 3.1466  Sterimol/B2: 3.2413  Sterimol/B3: 3.30352
  Sterimol/B4: 3.91304  Sterimol/L: 12.6521 
 
 Surface and Volume Properties
  Accessible surface: 374.754  Positive charged surface: 215.771  Negative charged surface: 158.983  Volume: 164.125
  Hydrophobic surface: 316.842  Hydrophilic surface: 57.912
 
 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.