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NCID-ZINC01595595

 MMsINC code: MMs02249871
Type: Neutral
Formula: C11H14O2S
SMILES:   S(=O)(=O)(C1CCCC1)c1ccccc1
InChI:   InChI=1/C11H14O2S/c12-14(13,11-8-4-5-9-11)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.297 g/mol  logS: -2.48149  SlogP: 2.4029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123664  Sterimol/B1: 2.93197  Sterimol/B2: 3.22467  Sterimol/B3: 4.52306
  Sterimol/B4: 4.83563  Sterimol/L: 12.1778 
 
 Surface and Volume Properties
  Accessible surface: 402.47  Positive charged surface: 236.847  Negative charged surface: 165.622  Volume: 201.125
  Hydrophobic surface: 348.372  Hydrophilic surface: 54.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.