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PUBCHEM-ZINC05420336

 MMsINC code: MMs03263783
Type: Ionized
Formula: C9H17O2S2-
SMILES:   SC(CC(S)C)CCCCC(=O)[O-]
InChI:   InChI=1/C9H18O2S2/c1-7(12)6-8(13)4-2-3-5-9(10)11/h7-8,12-13H,2-6H2,1H3,(H,10,11)/p-1/t7-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.365 g/mol  logS: -2.83996  SlogP: 1.3035  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0706091  Sterimol/B1: 2.68926  Sterimol/B2: 3.41798  Sterimol/B3: 4.34992
  Sterimol/B4: 4.37493  Sterimol/L: 15.41 
 
 Surface and Volume Properties
  Accessible surface: 454.169  Positive charged surface: 262.302  Negative charged surface: 191.867  Volume: 216.75
  Hydrophobic surface: 249.429  Hydrophilic surface: 204.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03263782
PUBCHEM-ZINC05420336