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PUBCHEM-ZINC05665856

 MMsINC code: MMs03340063
Type: Neutral
Formula: C10H12O4S3
SMILES:   S(SC1CCS(=O)(=O)C1)(=O)(=O)c1ccccc1
InChI:   InChI=1/C10H12O4S3/c11-16(12)7-6-9(8-16)15-17(13,14)10-4-2-1-3-5-10/h1-5,9H,6-8H2/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.4 g/mol  logS: -3.09115  SlogP: 1.2956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161016  Sterimol/B1: 2.52588  Sterimol/B2: 3.61726  Sterimol/B3: 3.68341
  Sterimol/B4: 6.34595  Sterimol/L: 13.0148 
 
 Surface and Volume Properties
  Accessible surface: 451.372  Positive charged surface: 196.384  Negative charged surface: 254.988  Volume: 230.125
  Hydrophobic surface: 291.338  Hydrophilic surface: 160.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.