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PUBCHEM-ZINC05821632

 MMsINC code: MMs03400676
Type: Neutral
Formula: C7H16O3S
SMILES:   S(OC(C)C)(=O)(=O)CCCC
InChI:   InChI=1/C7H16O3S/c1-4-5-6-11(8,9)10-7(2)3/h7H,4-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.268 g/mol  logS: -1.65489  SlogP: 1.5413  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0859222  Sterimol/B1: 2.64331  Sterimol/B2: 3.58411  Sterimol/B3: 3.75617
  Sterimol/B4: 4.30722  Sterimol/L: 12.4051 
 
 Surface and Volume Properties
  Accessible surface: 388.174  Positive charged surface: 247.117  Negative charged surface: 141.056  Volume: 174.375
  Hydrophobic surface: 254.479  Hydrophilic surface: 133.695
 
 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.