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ACROSORGANICS-ZINC02504408

 MMsINC code: MMs00013655
Type: Ionized
Formula: C8H12O4S2-2
SMILES:   S(SCCCC(=O)[O-])CCCC(=O)[O-]
InChI:   InChI=1/C8H14O4S2/c9-7(10)3-1-5-13-14-6-2-4-8(11)12/h1-6H2,(H,9,10)(H,11,12)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.51532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.312 g/mol  logS: -2.36618  SlogP: -0.572  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0675721  Sterimol/B1: 3.24916  Sterimol/B2: 3.34926  Sterimol/B3: 3.66049
  Sterimol/B4: 3.76855  Sterimol/L: 15.3939 
 
 Surface and Volume Properties
  Accessible surface: 445.876  Positive charged surface: 224.013  Negative charged surface: 221.863  Volume: 205.125
  Hydrophobic surface: 180.173  Hydrophilic surface: 265.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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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Parent related molecule:


MMs00013654
ACROSORGANICS-ZINC02504408