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PUBCHEM-ZINC03200716

 MMsINC code: MMs03007517
Type: Ionized
Formula: C13H32N2S+2
SMILES:   S(CCC[NH+](CC)CC)CC[NH+](CC)CC
InChI:   InChI=1/C13H30N2S/c1-5-14(6-2)10-9-12-16-13-11-15(7-3)8-4/h5-13H2,1-4H3/p+2

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Potential Energy
Epot(MMFF94)=34.9516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.479 g/mol  logS: -1.84003  SlogP: -0.0409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352341  Sterimol/B1: 2.41971  Sterimol/B2: 2.84557  Sterimol/B3: 3.66352
  Sterimol/B4: 6.7001  Sterimol/L: 16.5711 
 
 Surface and Volume Properties
  Accessible surface: 579.19  Positive charged surface: 460.341  Negative charged surface: 118.849  Volume: 297.875
  Hydrophobic surface: 430.687  Hydrophilic surface: 148.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs03007516
PUBCHEM-ZINC03200716