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NCID-ZINC01757721

 MMsINC code: MMs02365533
Type: Neutral
Formula: C7H6O2S2
SMILES:   SC(=S)CC(=O)c1occc1
InChI:   InChI=1/C7H6O2S2/c8-5(4-7(10)11)6-2-1-3-9-6/h1-3H,4H2,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.255 g/mol  logS: -3.95233  SlogP: 2.1096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136076  Sterimol/B1: 2.27534  Sterimol/B2: 2.5881  Sterimol/B3: 3.63162
  Sterimol/B4: 3.81497  Sterimol/L: 12.2088 
 
 Surface and Volume Properties
  Accessible surface: 357.344  Positive charged surface: 143.193  Negative charged surface: 214.152  Volume: 156.25
  Hydrophobic surface: 208.806  Hydrophilic surface: 148.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.