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NCID-ZINC04582534

 MMsINC code: MMs02391881
Type: Ionized
Formula: C14H28N4O2S2+2
SMILES:   S=C(NCC[NH+]1CCOCC1)C(=S)NCC[NH+]1CCOCC1
InChI:   InChI=1/C14H26N4O2S2/c21-13(15-1-3-17-5-9-19-10-6-17)14(22)16-2-4-18-7-11-20-12-8-18/h1-12H2,(H,15,21)(H,16,22)/p+2

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Potential Energy
Epot(MMFF94)=119.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.536 g/mol  logS: -2.73556  SlogP: -3.3494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348219  Sterimol/B1: 2.50283  Sterimol/B2: 2.92144  Sterimol/B3: 4.73468
  Sterimol/B4: 4.73972  Sterimol/L: 19.6337 
 
 Surface and Volume Properties
  Accessible surface: 634.298  Positive charged surface: 499.338  Negative charged surface: 134.96  Volume: 339.375
  Hydrophobic surface: 419.481  Hydrophilic surface: 214.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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MMs02391880
NCID-ZINC04582534