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NCID-ZINC05064099

 MMsINC code: MMs02435549
Type: Neutral
Formula: C10H14O2S
SMILES:   S(=O)(CCCCO)c1ccccc1
InChI:   InChI=1/C10H14O2S/c11-8-4-5-9-13(12)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.286 g/mol  logS: -1.87605  SlogP: 1.5667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592223  Sterimol/B1: 2.27695  Sterimol/B2: 3.55843  Sterimol/B3: 3.82036
  Sterimol/B4: 4.14746  Sterimol/L: 14.6496 
 
 Surface and Volume Properties
  Accessible surface: 423.484  Positive charged surface: 281.687  Negative charged surface: 141.798  Volume: 194.5
  Hydrophobic surface: 325.329  Hydrophilic surface: 98.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.