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IBS-ZINC00500706

 MMsINC code: MMs01741075
Type: Neutral
Formula: C8H16N2O2S2
SMILES:   S(SN1CCOCC1)N1CCOCC1
InChI:   InChI=1/C8H16N2O2S2/c1-5-11-6-2-9(1)13-14-10-3-7-12-8-4-10/h1-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.36 g/mol  logS: -1.81492  SlogP: 0.8622  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.121216  Sterimol/B1: 2.80835  Sterimol/B2: 3.61708  Sterimol/B3: 4.10653
  Sterimol/B4: 4.87137  Sterimol/L: 12.5021 
 
 Surface and Volume Properties
  Accessible surface: 419.609  Positive charged surface: 389.713  Negative charged surface: 29.896  Volume: 214.5
  Hydrophobic surface: 389.713  Hydrophilic surface: 29.896
 
 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.