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SPECS-ZINC04671340

 MMsINC code: MMs03943512
Type: Ionized
Formula: C8H9O3S2-
SMILES:   S(C)c1ccc(cc1S(=O)(=O)[O-])C
InChI:   InChI=1/C8H10O3S2/c1-6-3-4-7(12-2)8(5-6)13(9,10)11/h3-5H,1-2H3,(H,9,10,11)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.289 g/mol  logS: -3.00179  SlogP: 1.62102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914688  Sterimol/B1: 2.44841  Sterimol/B2: 3.74993  Sterimol/B3: 3.75118
  Sterimol/B4: 5.41333  Sterimol/L: 11.2101 
 
 Surface and Volume Properties
  Accessible surface: 380.958  Positive charged surface: 160.82  Negative charged surface: 220.138  Volume: 181.5
  Hydrophobic surface: 247.963  Hydrophilic surface: 132.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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:


MMs03943511
SPECS-ZINC04671340