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NCID-ZINC01595596

 MMsINC code: MMs02249872
Type: Neutral
Formula: C11H14O3S
SMILES:   S(=O)(=O)(CCCC(=O)C)c1ccccc1
InChI:   InChI=1/C11H14O3S/c1-10(12)6-5-9-15(13,14)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.296 g/mol  logS: -1.94797  SlogP: 1.8295  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.075371  Sterimol/B1: 2.42114  Sterimol/B2: 3.61731  Sterimol/B3: 3.6245
  Sterimol/B4: 4.60126  Sterimol/L: 14.9848 
 
 Surface and Volume Properties
  Accessible surface: 443.851  Positive charged surface: 246.21  Negative charged surface: 197.641  Volume: 213.875
  Hydrophobic surface: 349.836  Hydrophilic surface: 94.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.