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ENAMINE-ZINC03069801

 MMsINC code: MMs01289566
Type: Tautomer
Formula: C16H25N3S2+2
SMILES:   s1c2c(nc1SCCC[NH+]1CC[NH+](CC1)CC)cccc2
InChI:   InChI=1/C16H23N3S2/c1-2-18-9-11-19(12-10-18)8-5-13-20-16-17-14-6-3-4-7-15(14)21-16/h3-4,6-7H,2,5,8-13H2,1H3/p+2

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Potential Energy
Epot(MMFF94)=87.7093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.529 g/mol  logS: -4.11795  SlogP: 0.5818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253064  Sterimol/B1: 2.39809  Sterimol/B2: 3.98564  Sterimol/B3: 4.28982
  Sterimol/B4: 4.32427  Sterimol/L: 21.0284 
 
 Surface and Volume Properties
  Accessible surface: 613.495  Positive charged surface: 428.53  Negative charged surface: 184.965  Volume: 325.625
  Hydrophobic surface: 483.743  Hydrophilic surface: 129.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01289565
ENAMINE-ZINC03069801