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ENAMINE-ZINC03326662

 MMsINC code: MMs01373692
Type: Neutral
Formula: C14H15NS
SMILES:   S(c1ccc(cc1C)C)c1ccc(N)cc1
InChI:   InChI=1/C14H15NS/c1-10-3-8-14(11(2)9-10)16-13-6-4-12(15)5-7-13/h3-9H,15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.347 g/mol  logS: -4.58541  SlogP: 4.03684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842029  Sterimol/B1: 2.35092  Sterimol/B2: 3.65184  Sterimol/B3: 3.66811
  Sterimol/B4: 6.91357  Sterimol/L: 13.6267 
 
 Surface and Volume Properties
  Accessible surface: 462.439  Positive charged surface: 277.251  Negative charged surface: 185.188  Volume: 235.875
  Hydrophobic surface: 375.362  Hydrophilic surface: 87.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.