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ALFAAESAR-ZINC02168516

 MMsINC code: MMs00022734
Type: Neutral
Formula: C8H14N2OS
SMILES:   S=C=NCCCN1CCOCC1
InChI:   InChI=1/C8H14N2OS/c12-8-9-2-1-3-10-4-6-11-7-5-10/h1-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.279 g/mol  logS: -1.13575  SlogP: 0.8115  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0750884  Sterimol/B1: 2.47998  Sterimol/B2: 2.79572  Sterimol/B3: 3.34533
  Sterimol/B4: 5.27282  Sterimol/L: 13.8705 
 
 Surface and Volume Properties
  Accessible surface: 405.776  Positive charged surface: 291.302  Negative charged surface: 114.474  Volume: 184.625
  Hydrophobic surface: 267.736  Hydrophilic surface: 138.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00022735
ALFAAESAR-ZINC02168516