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ALFAAESAR-ZINC02168496

 MMsINC code: MMs00022725
Type: Neutral
Formula: C11H13NS
SMILES:   S=C=Nc1ccc(cc1)CCCC
InChI:   InChI=1/C11H13NS/c1-2-3-4-10-5-7-11(8-6-10)12-9-13/h5-8H,2-4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.298 g/mol  logS: -4.58805  SlogP: 3.76347  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0738397  Sterimol/B1: 2.23402  Sterimol/B2: 3.7938  Sterimol/B3: 4.17083
  Sterimol/B4: 4.41645  Sterimol/L: 15.0178 
 
 Surface and Volume Properties
  Accessible surface: 424.001  Positive charged surface: 235.755  Negative charged surface: 188.245  Volume: 201.125
  Hydrophobic surface: 285.824  Hydrophilic surface: 138.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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.