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PUBCHEM-ZINC05651734

 MMsINC code: MMs03337935
Type: Neutral
Formula: C12H30N2OS+2
SMILES:   S(=O)(CC[N+](CC)(CC)C)CC[N+](C)(C)C
InChI:   InChI=1/C12H30N2OS/c1-7-14(6,8-2)10-12-16(15)11-9-13(3,4)5/h7-12H2,1-6H3/q+2/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.451 g/mol  logS: -0.04063  SlogP: 0.9277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699171  Sterimol/B1: 2.9366  Sterimol/B2: 3.46374  Sterimol/B3: 3.84458
  Sterimol/B4: 4.93681  Sterimol/L: 16.1526 
 
 Surface and Volume Properties
  Accessible surface: 504.891  Positive charged surface: 435.454  Negative charged surface: 69.4379  Volume: 274
  Hydrophobic surface: 352.628  Hydrophilic surface: 152.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.