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NCID-ZINC01753095

 MMsINC code: MMs02363033
Type: Ionized
Formula: C8H12O4S2-2
SMILES:   S(CCC(=O)[O-])CCSCCC(=O)[O-]
InChI:   InChI=1/C8H14O4S2/c9-7(10)1-3-13-5-6-14-4-2-8(11)12/h1-6H2,(H,9,10)(H,11,12)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.81019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.312 g/mol  logS: -1.85072  SlogP: -1.2672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207238  Sterimol/B1: 2.37625  Sterimol/B2: 2.37906  Sterimol/B3: 2.75712
  Sterimol/B4: 3.94766  Sterimol/L: 17.7883 
 
 Surface and Volume Properties
  Accessible surface: 456.031  Positive charged surface: 243.481  Negative charged surface: 212.55  Volume: 203.875
  Hydrophobic surface: 196.856  Hydrophilic surface: 259.175
 
 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:


MMs02363032
NCID-ZINC01753095