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NCID-ZINC01568280

 MMsINC code: MMs02229203
Type: Neutral
Formula: C10H24NS+
SMILES:   S(CC(C)C)C[N+](CC)(CC)C
InChI:   InChI=1/C10H24NS/c1-6-11(5,7-2)9-12-8-10(3)4/h10H,6-9H2,1-5H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.375 g/mol  logS: -1.4406  SlogP: 2.8195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121544  Sterimol/B1: 2.36504  Sterimol/B2: 3.15983  Sterimol/B3: 3.84691
  Sterimol/B4: 5.60294  Sterimol/L: 12.8295 
 
 Surface and Volume Properties
  Accessible surface: 417.942  Positive charged surface: 316.206  Negative charged surface: 101.736  Volume: 220.75
  Hydrophobic surface: 290.17  Hydrophilic surface: 127.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: no related molecules available.