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ASINEX-ZINC04451231

 MMsINC code: MMs00336515
Type: Ionized
Formula: C16H28N4OS+2
SMILES:   s1c(cnc1NC(=O)C[NH+]1CCC([NH+]2CCCCC2)CC1)C
InChI:   InChI=1/C16H26N4OS/c1-13-11-17-16(22-13)18-15(21)12-19-9-5-14(6-10-19)20-7-3-2-4-8-20/h11,14H,2-10,12H2,1H3,(H,17,18,21)/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.493 g/mol  logS: -2.42526  SlogP: -0.49388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368093  Sterimol/B1: 3.32799  Sterimol/B2: 3.41208  Sterimol/B3: 3.59096
  Sterimol/B4: 5.30169  Sterimol/L: 19.7885 
 
 Surface and Volume Properties
  Accessible surface: 602.264  Positive charged surface: 470.851  Negative charged surface: 131.413  Volume: 325.5
  Hydrophobic surface: 501.797  Hydrophilic surface: 100.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00336514
ASINEX-ZINC04451231