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PUBCHEM-ZINC05848668

 MMsINC code: MMs03415348
Type: Neutral
Formula: C8H20N2OS
SMILES:   S(=O)(N(CC)CC)N(CC)CC
InChI:   InChI=1/C8H20N2OS/c1-5-9(6-2)12(11)10(7-3)8-4/h5-8H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.2071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.327 g/mol  logS: -0.70577  SlogP: 1.2487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244904  Sterimol/B1: 3.04224  Sterimol/B2: 3.52667  Sterimol/B3: 3.93696
  Sterimol/B4: 5.89231  Sterimol/L: 11.0392 
 
 Surface and Volume Properties
  Accessible surface: 394.637  Positive charged surface: 294.702  Negative charged surface: 99.935  Volume: 204.75
  Hydrophobic surface: 278.544  Hydrophilic surface: 116.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.