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ACROSORGANICS-ZINC04262046

 MMsINC code: MMs00017168
Type: Neutral
Formula: C6H12O2S2
SMILES:   S(SC)C(C(OCC)=O)C
InChI:   InChI=1/C6H12O2S2/c1-4-8-6(7)5(2)10-9-3/h5H,4H2,1-3H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.2301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.292 g/mol  logS: -2.74881  SlogP: 1.9492  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.106245  Sterimol/B1: 2.11132  Sterimol/B2: 3.24654  Sterimol/B3: 4.12256
  Sterimol/B4: 5.35143  Sterimol/L: 12.0039 
 
 Surface and Volume Properties
  Accessible surface: 393.504  Positive charged surface: 229.465  Negative charged surface: 164.038  Volume: 167.875
  Hydrophobic surface: 252.861  Hydrophilic surface: 140.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.