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ASINEX-ZINC03099538

 MMsINC code: MMs00285955
Type: Neutral
Formula: C15H18O4S
SMILES:   s1cccc1\C=C(/C=C(C(OCC)=O)C(OCC)=O)\C
InChI:   InChI=1/C15H18O4S/c1-4-18-14(16)13(15(17)19-5-2)10-11(3)9-12-7-6-8-20-12/h6-10H,4-5H2,1-3H3/b11-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.371 g/mol  logS: -3.9875  SlogP: 3.204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653331  Sterimol/B1: 3.49602  Sterimol/B2: 3.79274  Sterimol/B3: 3.96038
  Sterimol/B4: 6.61358  Sterimol/L: 16.4234 
 
 Surface and Volume Properties
  Accessible surface: 540.741  Positive charged surface: 344.727  Negative charged surface: 196.014  Volume: 281
  Hydrophobic surface: 447.083  Hydrophilic surface: 93.658
 
 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.