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OAKWOOD-ZINC04298827

MMsINC code: MMs02552383

Type: Neutral
Formula: C6H11N2S+
SMILES:   s1ccnc1C[NH2+]CC
InChI:   InChI=1/C6H10N2S/c1-2-7-5-6-8-3-4-9-6/h3-4,7H,2,5H2,1H3/p+1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=3.05874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.234 g/mol  logS: -0.12965  SlogP: 0.4928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429134  Sterimol/B1: 2.38157  Sterimol/B2: 2.38384  Sterimol/B3: 2.89131
  Sterimol/B4: 4.33115  Sterimol/L: 12.2313 
 
 Surface and Volume Properties
  Accessible surface: 344.543  Positive charged surface: 241.072  Negative charged surface: 103.471  Volume: 145.375
  Hydrophobic surface: 278.261  Hydrophilic surface: 66.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs02552384
OAKWOOD-ZINC04298827