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PUBCHEM-ZINC06382342

 MMsINC code: MMs03697182
Type: Ionized
Formula: C13H32N2S2+2
SMILES:   S(CC[NH+](CC)CC)CSCC[NH+](CC)CC
InChI:   InChI=1/C13H30N2S2/c1-5-14(6-2)9-11-16-13-17-12-10-15(7-3)8-4/h5-13H2,1-4H3/p+2

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Potential Energy
Epot(MMFF94)=41.2052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.545 g/mol  logS: -2.33564  SlogP: 0.2597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474491  Sterimol/B1: 2.34462  Sterimol/B2: 3.52657  Sterimol/B3: 4.92759
  Sterimol/B4: 5.87262  Sterimol/L: 17.0793 
 
 Surface and Volume Properties
  Accessible surface: 617.124  Positive charged surface: 465.385  Negative charged surface: 151.739  Volume: 317.625
  Hydrophobic surface: 423.102  Hydrophilic surface: 194.022
 
 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:


MMs03697181
PUBCHEM-ZINC06382342