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NCID-ZINC01679642

 MMsINC code: MMs02314230
Type: Neutral
Formula: C10H12O2S
SMILES:   S(CCC(=O)C)c1ccc(O)cc1
InChI:   InChI=1/C10H12O2S/c1-8(11)6-7-13-10-4-2-9(12)3-5-10/h2-5,12H,6-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.0499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.27 g/mol  logS: -2.26496  SlogP: 2.4634  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0171681  Sterimol/B1: 2.44835  Sterimol/B2: 2.51922  Sterimol/B3: 3.53581
  Sterimol/B4: 4.35444  Sterimol/L: 14.0844 
 
 Surface and Volume Properties
  Accessible surface: 416.769  Positive charged surface: 240.267  Negative charged surface: 176.502  Volume: 190.875
  Hydrophobic surface: 291.848  Hydrophilic surface: 124.921
 
 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.