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PUBCHEM-ZINC06411418

 MMsINC code: MMs03714629
Type: Neutral
Formula: C6H10O2S2
SMILES:   S(C(=O)C(SCC)=O)CC
InChI:   InChI=1/C6H10O2S2/c1-3-9-5(7)6(8)10-4-2/h3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.276 g/mol  logS: -3.00334  SlogP: 1.5458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229507  Sterimol/B1: 2.37489  Sterimol/B2: 2.37508  Sterimol/B3: 2.90954
  Sterimol/B4: 3.53891  Sterimol/L: 14.0539 
 
 Surface and Volume Properties
  Accessible surface: 380.848  Positive charged surface: 223.443  Negative charged surface: 157.405  Volume: 161.375
  Hydrophobic surface: 199.298  Hydrophilic surface: 181.55
 
 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.