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NCID-ZINC05188837

 MMsINC code: MMs02447137
Type: Neutral
Formula: C15H30N2S
SMILES:   S=C(NC1CCCCCCCCCCC1)NCC
InChI:   InChI=1/C15H30N2S/c1-2-16-15(18)17-14-12-10-8-6-4-3-5-7-9-11-13-14/h14H,2-13H2,1H3,(H2,16,17,18)

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Potential Energy
Epot(MMFF94)=79.6538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.485 g/mol  logS: -5.71064  SlogP: 4.1437  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0913993  Sterimol/B1: 3.15515  Sterimol/B2: 3.97742  Sterimol/B3: 4.96472
  Sterimol/B4: 4.99531  Sterimol/L: 15.5154 
 
 Surface and Volume Properties
  Accessible surface: 520.465  Positive charged surface: 386.904  Negative charged surface: 133.56  Volume: 297.75
  Hydrophobic surface: 422.414  Hydrophilic surface: 98.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.