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PUBCHEM-ZINC05901489

 MMsINC code: MMs03436296
Type: Neutral
Formula: C10H12O2S2
SMILES:   S(C1CCS(=O)(=O)C1)c1ccccc1
InChI:   InChI=1/C10H12O2S2/c11-14(12)7-6-10(8-14)13-9-4-2-1-3-5-9/h1-5,10H,6-8H2/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.336 g/mol  logS: -2.86806  SlogP: 1.9658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106226  Sterimol/B1: 3.67073  Sterimol/B2: 3.86428  Sterimol/B3: 4.04345
  Sterimol/B4: 4.20851  Sterimol/L: 12.4249 
 
 Surface and Volume Properties
  Accessible surface: 411.803  Positive charged surface: 209.802  Negative charged surface: 202.002  Volume: 201.875
  Hydrophobic surface: 305.589  Hydrophilic surface: 106.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.