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CHEMBLOCK-ZINC00141438

 MMsINC code: MMs00501725
Type: Neutral
Formula: C9H10O4S
SMILES:   s1cc2OCCOc2c1C(OCC)=O
InChI:   InChI=1/C9H10O4S/c1-2-11-9(10)8-7-6(5-14-8)12-3-4-13-7/h5H,2-4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.241 g/mol  logS: -2.15009  SlogP: 1.696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292397  Sterimol/B1: 2.91626  Sterimol/B2: 2.92191  Sterimol/B3: 4.04833
  Sterimol/B4: 4.67232  Sterimol/L: 13.5906 
 
 Surface and Volume Properties
  Accessible surface: 406.847  Positive charged surface: 268.704  Negative charged surface: 138.143  Volume: 184.25
  Hydrophobic surface: 329.841  Hydrophilic surface: 77.006
 
 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.