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NANOSIN-ZINC04425791

 MMsINC code: MMs02206960
Type: Neutral
Formula: C12H24O4S2
SMILES:   S1CCOCCOCCSCCOCCOCC1
InChI:   InChI=1/C12H24O4S2/c1-2-14-6-10-18-12-8-16-4-3-15-7-11-17-9-5-13-1/h1-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.452 g/mol  logS: -2.2937  SlogP: 1.5328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851753  Sterimol/B1: 2.50487  Sterimol/B2: 2.52309  Sterimol/B3: 3.27199
  Sterimol/B4: 9.49167  Sterimol/L: 12.5057 
 
 Surface and Volume Properties
  Accessible surface: 544.241  Positive charged surface: 464.593  Negative charged surface: 79.6478  Volume: 284.125
  Hydrophobic surface: 464.593  Hydrophilic surface: 79.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.