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PUBCHEM-ZINC05760437

 MMsINC code: MMs03373851
Type: Ionized
Formula: C6H16N3S+
SMILES:   S(CC[NH2+]C(C)C)C(N)=N
InChI:   InChI=1/C6H15N3S/c1-5(2)9-3-4-10-6(7)8/h5,9H,3-4H2,1-2H3,(H3,7,8)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-17.8297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.281 g/mol  logS: -1.51467  SlogP: -0.41513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493104  Sterimol/B1: 2.35756  Sterimol/B2: 2.54478  Sterimol/B3: 3.45004
  Sterimol/B4: 4.65502  Sterimol/L: 13.4301 
 
 Surface and Volume Properties
  Accessible surface: 391.777  Positive charged surface: 288.868  Negative charged surface: 102.909  Volume: 170.625
  Hydrophobic surface: 171  Hydrophilic surface: 220.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs03373850
PUBCHEM-ZINC05760437