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NCID-ZINC01584361

 MMsINC code: MMs02241052
Type: Tautomer
Formula: C12H30N2S+2
SMILES:   S(CC[NH+](CC)CC)CC[NH+](CC)CC
InChI:   InChI=1/C12H28N2S/c1-5-13(6-2)9-11-15-12-10-14(7-3)8-4/h5-12H2,1-4H3/p+2

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Potential Energy
Epot(MMFF94)=45.9954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.452 g/mol  logS: -1.63826  SlogP: -0.431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607668  Sterimol/B1: 2.07157  Sterimol/B2: 3.51543  Sterimol/B3: 3.61239
  Sterimol/B4: 6.59388  Sterimol/L: 16.1181 
 
 Surface and Volume Properties
  Accessible surface: 551.243  Positive charged surface: 434.198  Negative charged surface: 117.045  Volume: 279.875
  Hydrophobic surface: 393.087  Hydrophilic surface: 158.156
 
 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:


MMs02241051
NCID-ZINC01584361