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NCID-ZINC01621760

 MMsINC code: MMs02269614
Type: Neutral
Formula: C12H28N2OS
SMILES:   S(=O)(CCN(CC)CC)CCN(CC)CC
InChI:   InChI=1/C12H28N2OS/c1-5-13(6-2)9-11-16(15)12-10-14(7-3)8-4/h5-12H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.435 g/mol  logS: -0.95581  SlogP: 1.4187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462986  Sterimol/B1: 2.6137  Sterimol/B2: 2.89767  Sterimol/B3: 4.3559
  Sterimol/B4: 6.25748  Sterimol/L: 15.2165 
 
 Surface and Volume Properties
  Accessible surface: 548.634  Positive charged surface: 430.156  Negative charged surface: 118.478  Volume: 273.375
  Hydrophobic surface: 430.156  Hydrophilic surface: 118.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02269615
NCID-ZINC01621760