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ALFAAESAR-ZINC00082777

 MMsINC code: MMs00019510
Type: Neutral
Formula: C8H10O3S
SMILES:   s1ccc(OCC)c1C(OC)=O
InChI:   InChI=1/C8H10O3S/c1-3-11-6-4-5-12-7(6)8(9)10-2/h4-5H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.0666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.231 g/mol  logS: -1.95087  SlogP: 1.9334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293279  Sterimol/B1: 1.99831  Sterimol/B2: 2.37669  Sterimol/B3: 2.37766
  Sterimol/B4: 7.45328  Sterimol/L: 12.1658 
 
 Surface and Volume Properties
  Accessible surface: 388.906  Positive charged surface: 246.793  Negative charged surface: 142.114  Volume: 170.875
  Hydrophobic surface: 324.443  Hydrophilic surface: 64.463
 
 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.