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NCID-ZINC01670901

 MMsINC code: MMs02306910
Type: Ionized
Formula: C7H8O4S3-2
SMILES:   S(C(C(=O)[O-])C)C(SC(C(=O)[O-])C)=S
InChI:   InChI=1/C7H10O4S3/c1-3(5(8)9)13-7(12)14-4(2)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)/p-2/t3-,4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.335 g/mol  logS: -4.43785  SlogP: -0.9855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087855  Sterimol/B1: 3.07992  Sterimol/B2: 3.45547  Sterimol/B3: 4.84306
  Sterimol/B4: 5.01879  Sterimol/L: 12.7391 
 
 Surface and Volume Properties
  Accessible surface: 414.394  Positive charged surface: 164.565  Negative charged surface: 249.829  Volume: 201
  Hydrophobic surface: 136.008  Hydrophilic surface: 278.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02306909
NCID-ZINC01670901