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NCID-ZINC01758054

 MMsINC code: MMs02365750
Type: Ionized
Formula: C8H12O4S-2
SMILES:   S(C(CC)C(=O)[O-])C(CC)C(=O)[O-]
InChI:   InChI=1/C8H14O4S/c1-3-5(7(9)10)13-6(4-2)8(11)12/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12)/p-2/t5-,6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.246 g/mol  logS: -2.15296  SlogP: -1.2234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102001  Sterimol/B1: 2.88706  Sterimol/B2: 3.34792  Sterimol/B3: 3.94236
  Sterimol/B4: 5.72795  Sterimol/L: 11.3719 
 
 Surface and Volume Properties
  Accessible surface: 381.485  Positive charged surface: 202.696  Negative charged surface: 178.789  Volume: 185
  Hydrophobic surface: 183.979  Hydrophilic surface: 197.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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:


MMs02365749
NCID-ZINC01758054