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ASINEX-ZINC05003719

 MMsINC code: MMs00433216
Type: Neutral
Formula: C12H30N2S2+2
SMILES:   S(SCC([N+](C)(C)C)C)CC([N+](C)(C)C)C
InChI:   InChI=1/C12H30N2S2/c1-11(13(3,4)5)9-15-16-10-12(2)14(6,7)8/h11-12H,9-10H2,1-8H3/q+2/t11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=116.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.518 g/mol  logS: -1.87566  SlogP: 2.5572  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0889  Sterimol/B1: 2.27301  Sterimol/B2: 2.84074  Sterimol/B3: 4.11896
  Sterimol/B4: 5.71219  Sterimol/L: 14.514 
 
 Surface and Volume Properties
  Accessible surface: 509.022  Positive charged surface: 422.008  Negative charged surface: 87.0135  Volume: 287.625
  Hydrophobic surface: 323.529  Hydrophilic surface: 185.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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.