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PUBCHEM-ZINC03869601

 MMsINC code: MMs03078698
Type: Ionized
Formula: C8H15O2S2-
SMILES:   SC(CCCCC(=O)[O-])CCS
InChI:   InChI=1/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/p-1/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.4894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.338 g/mol  logS: -2.51275  SlogP: 0.915  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0663863  Sterimol/B1: 2.93226  Sterimol/B2: 3.48812  Sterimol/B3: 3.71072
  Sterimol/B4: 3.94802  Sterimol/L: 15.3401 
 
 Surface and Volume Properties
  Accessible surface: 432.551  Positive charged surface: 245.776  Negative charged surface: 186.775  Volume: 197.625
  Hydrophobic surface: 231.133  Hydrophilic surface: 201.418
 
 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:


MMs03078697
PUBCHEM-ZINC03869601