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NCID-ZINC01561298

 MMsINC code: MMs02223490
Type: Neutral
Formula: C9H10O4S2
SMILES:   S(=O)(=O)(C1CS(=O)(=O)C1)c1ccccc1
InChI:   InChI=1/C9H10O4S2/c10-14(11)6-9(7-14)15(12,13)8-4-2-1-3-5-8/h1-5,9H,6-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.307 g/mol  logS: -1.78558  SlogP: 0.2573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133732  Sterimol/B1: 3.44905  Sterimol/B2: 3.57409  Sterimol/B3: 4.32212
  Sterimol/B4: 4.5626  Sterimol/L: 12.518 
 
 Surface and Volume Properties
  Accessible surface: 402.95  Positive charged surface: 118.83  Negative charged surface: 212.042  Volume: 194.375
  Hydrophobic surface: 264.795  Hydrophilic surface: 138.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.