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PUBCHEM-ZINC01999133

 MMsINC code: MMs02841605
Type: Neutral
Formula: C12H30N2OS+2
SMILES:   S(=O)(CC[N+](CC)(C)C)CC[N+](CC)(C)C
InChI:   InChI=1/C12H30N2OS/c1-7-13(3,4)9-11-16(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)=104.545 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: 0.0569439  Sterimol/B1: 3.2236  Sterimol/B2: 3.28607  Sterimol/B3: 3.33319
  Sterimol/B4: 4.20042  Sterimol/L: 17.436 
 
 Surface and Volume Properties
  Accessible surface: 510.09  Positive charged surface: 437.63  Negative charged surface: 72.4602  Volume: 273.125
  Hydrophobic surface: 360.121  Hydrophilic surface: 149.969
 
 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.