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PUBCHEM-ZINC01999127

 MMsINC code: MMs02841600
Type: Neutral
Formula: C12H30N2S+2
SMILES:   S(CC[N+](CC)(C)C)CC[N+](CC)(C)C
InChI:   InChI=1/C12H30N2S/c1-7-13(3,4)9-11-15-12-10-14(5,6)8-2/h7-12H2,1-6H3/q+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.452 g/mol  logS: -0.77186  SlogP: 1.9122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557619  Sterimol/B1: 2.84004  Sterimol/B2: 3.57397  Sterimol/B3: 3.5746
  Sterimol/B4: 3.59111  Sterimol/L: 17.4366 
 
 Surface and Volume Properties
  Accessible surface: 504.897  Positive charged surface: 430.998  Negative charged surface: 73.8987  Volume: 268.375
  Hydrophobic surface: 351.373  Hydrophilic surface: 153.524
 
 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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Ions/Tautomers related molecules: no related molecules available.