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NCID-ZINC05501581

 MMsINC code: MMs02468827
Type: Ionized
Formula: C7H12O4S3-2
SMILES:   S(=O)([O-])CCCCSSCCC(=O)[O-]
InChI:   InChI=1/C7H14O4S3/c8-7(9)3-5-13-12-4-1-2-6-14(10)11/h1-6H2,(H,8,9)(H,10,11)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.89035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.367 g/mol  logS: -2.46952  SlogP: 0.1671  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0702367  Sterimol/B1: 3.41476  Sterimol/B2: 3.51353  Sterimol/B3: 3.63418
  Sterimol/B4: 4.6072  Sterimol/L: 15.5063 
 
 Surface and Volume Properties
  Accessible surface: 453.048  Positive charged surface: 221.877  Negative charged surface: 231.172  Volume: 209.375
  Hydrophobic surface: 209.246  Hydrophilic surface: 243.802
 
 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:


MMs02468826
NCID-ZINC05501581