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PUBCHEM-ZINC05420113

 MMsINC code: MMs03263620
Type: Ionized
Formula: C7H13O2S-
SMILES:   SCC(CC(C)C)C(=O)[O-]
InChI:   InChI=1/C7H14O2S/c1-5(2)3-6(4-10)7(8)9/h5-6,10H,3-4H2,1-2H3,(H,8,9)/p-1/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.5234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.245 g/mol  logS: -2.46464  SlogP: 0.3284  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.207186  Sterimol/B1: 2.50133  Sterimol/B2: 2.53002  Sterimol/B3: 3.91942
  Sterimol/B4: 5.43491  Sterimol/L: 10.1923 
 
 Surface and Volume Properties
  Accessible surface: 352.37  Positive charged surface: 196.646  Negative charged surface: 155.724  Volume: 160.125
  Hydrophobic surface: 181.759  Hydrophilic surface: 170.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03263619
PUBCHEM-ZINC05420113