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PUBCHEM-ZINC02173398

 MMsINC code: MMs02881078
Type: Neutral
Formula: C12H18O3S
SMILES:   S(OCCCCC)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C12H18O3S/c1-3-4-5-10-15-16(13,14)12-8-6-11(2)7-9-12/h6-9H,3-5,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.339 g/mol  logS: -3.81347  SlogP: 2.89052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766543  Sterimol/B1: 2.85544  Sterimol/B2: 3.30208  Sterimol/B3: 3.61739
  Sterimol/B4: 7.01135  Sterimol/L: 14.9351 
 
 Surface and Volume Properties
  Accessible surface: 485.383  Positive charged surface: 293.282  Negative charged surface: 192.101  Volume: 233.875
  Hydrophobic surface: 388.1  Hydrophilic surface: 97.283
 
 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.