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NCID-ZINC01629809

 MMsINC code: MMs02275204
Type: Neutral
Formula: C13H16O3S
SMILES:   S(OC#CCCCC)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C13H16O3S/c1-3-4-5-6-11-16-17(14,15)13-9-7-12(2)8-10-13/h7-10H,3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.334 g/mol  logS: -4.66949  SlogP: 2.85143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607484  Sterimol/B1: 2.4348  Sterimol/B2: 3.7609  Sterimol/B3: 4.16865
  Sterimol/B4: 6.49741  Sterimol/L: 15.2819 
 
 Surface and Volume Properties
  Accessible surface: 496.641  Positive charged surface: 301.204  Negative charged surface: 195.437  Volume: 243.375
  Hydrophobic surface: 389.039  Hydrophilic surface: 107.602
 
 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.