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PUBCHEM-ZINC05132764

 MMsINC code: MMs03207726
Type: Neutral
Formula: C8H13NO2S
SMILES:   S(CCNC(=O)C)C(=O)\C=C\C
InChI:   InChI=1/C8H13NO2S/c1-3-4-8(11)12-6-5-9-7(2)10/h3-4H,5-6H2,1-2H3,(H,9,10)/b4-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.9419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.263 g/mol  logS: -1.97629  SlogP: 0.9584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148239  Sterimol/B1: 2.37484  Sterimol/B2: 2.51323  Sterimol/B3: 3.00963
  Sterimol/B4: 3.39202  Sterimol/L: 15.906 
 
 Surface and Volume Properties
  Accessible surface: 422.88  Positive charged surface: 258.114  Negative charged surface: 164.767  Volume: 184.625
  Hydrophobic surface: 286.383  Hydrophilic surface: 136.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.