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PUBCHEM-ZINC05138547

 MMsINC code: MMs03210551
Type: Ionized
Formula: C10H16NS+
SMILES:   SC(C[NH+](C)C)c1ccccc1
InChI:   InChI=1/C10H15NS/c1-11(2)8-10(12)9-6-4-3-5-7-9/h3-7,10,12H,8H2,1-2H3/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.311 g/mol  logS: -2.2204  SlogP: 0.8975  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0944417  Sterimol/B1: 2.57786  Sterimol/B2: 2.68327  Sterimol/B3: 4.89033
  Sterimol/B4: 4.9254  Sterimol/L: 12.5637 
 
 Surface and Volume Properties
  Accessible surface: 406.365  Positive charged surface: 280.821  Negative charged surface: 125.544  Volume: 201.125
  Hydrophobic surface: 310.914  Hydrophilic surface: 95.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03210550
PUBCHEM-ZINC05138547