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ASINEX-ZINC00241987

 MMsINC code: MMs00097473
Type: Neutral
Formula: C13H12O4S
SMILES:   s1cccc1C=C1C(OC2(OC1=O)CCCC2)=O
InChI:   InChI=1/C13H12O4S/c14-11-10(8-9-4-3-7-18-9)12(15)17-13(16-11)5-1-2-6-13/h3-4,7-8H,1-2,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.301 g/mol  logS: -3.65758  SlogP: 2.5018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654795  Sterimol/B1: 3.26495  Sterimol/B2: 3.45755  Sterimol/B3: 3.61197
  Sterimol/B4: 5.44654  Sterimol/L: 14.2453 
 
 Surface and Volume Properties
  Accessible surface: 446.749  Positive charged surface: 234.524  Negative charged surface: 212.225  Volume: 229.5
  Hydrophobic surface: 363.752  Hydrophilic surface: 82.997
 
 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.