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PUBCHEM-ZINC06381969

 MMsINC code: MMs03696528
Type: Ionized
Formula: C14H34N2S2+2
SMILES:   S(SCCC[NH+](CC)CC)CCC[NH+](CC)CC
InChI:   InChI=1/C14H32N2S2/c1-5-15(6-2)11-9-13-17-18-14-10-12-16(7-3)8-4/h5-14H2,1-4H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.5596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.572 g/mol  logS: -3.1456  SlogP: 0.9974  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0437368  Sterimol/B1: 2.65994  Sterimol/B2: 3.68159  Sterimol/B3: 4.88139
  Sterimol/B4: 5.5312  Sterimol/L: 17.9455 
 
 Surface and Volume Properties
  Accessible surface: 639.441  Positive charged surface: 480.208  Negative charged surface: 159.232  Volume: 334.125
  Hydrophobic surface: 450.686  Hydrophilic surface: 188.755
 
 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:


MMs03696527
PUBCHEM-ZINC06381969