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ENAMINE-ZINC03237292

 MMsINC code: MMs01322674
Type: Neutral
Formula: C12H10O4S
SMILES:   s1cccc1CC(OCC(=O)c1occc1)=O
InChI:   InChI=1/C12H10O4S/c13-10(11-4-1-5-15-11)8-16-12(14)7-9-3-2-6-17-9/h1-6H,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.274 g/mol  logS: -3.48557  SlogP: 2.30967  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0308892  Sterimol/B1: 3.29672  Sterimol/B2: 3.63322  Sterimol/B3: 3.91707
  Sterimol/B4: 4.11144  Sterimol/L: 16.4179 
 
 Surface and Volume Properties
  Accessible surface: 473.512  Positive charged surface: 234.787  Negative charged surface: 238.725  Volume: 221.75
  Hydrophobic surface: 393.237  Hydrophilic surface: 80.275
 
 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.