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NCID-ZINC05007992

 MMsINC code: MMs02427272
Type: Neutral
Formula: C8H17N2S+
SMILES:   SCC(=[NH2+])NC1CCCCC1
InChI:   InChI=1/C8H16N2S/c9-8(6-11)10-7-4-2-1-3-5-7/h7,11H,1-6H2,(H2,9,10)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.57415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.304 g/mol  logS: -2.39908  SlogP: -0.0039  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103983  Sterimol/B1: 2.93077  Sterimol/B2: 3.36934  Sterimol/B3: 3.44519
  Sterimol/B4: 3.66112  Sterimol/L: 12.8099 
 
 Surface and Volume Properties
  Accessible surface: 391.296  Positive charged surface: 302.818  Negative charged surface: 88.478  Volume: 182.5
  Hydrophobic surface: 281.043  Hydrophilic surface: 110.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs02427273
NCID-ZINC05007992