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PUBCHEM-ZINC04110461

 MMsINC code: MMs03092057
Type: Neutral
Formula: C6H12N3O2S+
SMILES:   S(=O)(=O)(n1cc[n+](c1)C)N(C)C
InChI:   InChI=1/C6H12N3O2S/c1-7(2)12(10,11)9-5-4-8(3)6-9/h4-6H,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-19.4674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.247 g/mol  logS: 0.25131  SlogP: -0.6737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127222  Sterimol/B1: 2.8332  Sterimol/B2: 2.92309  Sterimol/B3: 4.293
  Sterimol/B4: 4.73695  Sterimol/L: 11.1803 
 
 Surface and Volume Properties
  Accessible surface: 372.499  Positive charged surface: 319.489  Negative charged surface: 53.0097  Volume: 169
  Hydrophobic surface: 240.879  Hydrophilic surface: 131.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.