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NCID-ZINC05641511

 MMsINC code: MMs02482342
Type: Neutral
Formula: C9H12O2S
SMILES:   S(OCC)(=O)c1ccc(cc1)C
InChI:   InChI=1/C9H12O2S/c1-3-11-12(10)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.259 g/mol  logS: -2.73074  SlogP: 2.05412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769364  Sterimol/B1: 2.22197  Sterimol/B2: 3.28558  Sterimol/B3: 4.0005
  Sterimol/B4: 4.51261  Sterimol/L: 13.3612 
 
 Surface and Volume Properties
  Accessible surface: 395.758  Positive charged surface: 253.62  Negative charged surface: 142.138  Volume: 178.25
  Hydrophobic surface: 323.468  Hydrophilic surface: 72.29
 
 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.