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ASINEX-ZINC04546187

 MMsINC code: MMs00351327
Type: Ionized
Formula: C9H20N3OS+
SMILES:   S=C(NCCOC)N1CC[NH+](CC1)C
InChI:   InChI=1/C9H19N3OS/c1-11-4-6-12(7-5-11)9(14)10-3-8-13-2/h3-8H2,1-2H3,(H,10,14)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.3395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.345 g/mol  logS: -1.1169  SlogP: -1.6624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623665  Sterimol/B1: 2.78317  Sterimol/B2: 3.13044  Sterimol/B3: 3.95568
  Sterimol/B4: 6.48832  Sterimol/L: 14.163 
 
 Surface and Volume Properties
  Accessible surface: 465.683  Positive charged surface: 405.112  Negative charged surface: 60.5713  Volume: 225.125
  Hydrophobic surface: 346.802  Hydrophilic surface: 118.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs00351326
ASINEX-ZINC04546187