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NCID-ZINC01607310

 MMsINC code: MMs02259127
Type: Tautomer
Formula: C12H30N2S2+2
SMILES:   S(SCC[NH+](CC)CC)CC[NH+](CC)CC
InChI:   InChI=1/C12H28N2S2/c1-5-13(6-2)9-11-15-16-12-10-14(7-3)8-4/h5-12H2,1-4H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.518 g/mol  logS: -2.74206  SlogP: 0.2172  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0551163  Sterimol/B1: 2.57618  Sterimol/B2: 2.67232  Sterimol/B3: 4.56133
  Sterimol/B4: 6.23779  Sterimol/L: 17.278 
 
 Surface and Volume Properties
  Accessible surface: 566.786  Positive charged surface: 418.771  Negative charged surface: 148.015  Volume: 298.875
  Hydrophobic surface: 379.199  Hydrophilic surface: 187.587
 
 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:


MMs02259126
NCID-ZINC01607310