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ENAMINE-ZINC06425880

 MMsINC code: MMs01663162
Type: Neutral
Formula: C21H17NS
SMILES:   s1c2c(nc1\C=C\c1cc(ccc1C)C)c1c(cc2)cccc1
InChI:   InChI=1/C21H17NS/c1-14-7-8-15(2)17(13-14)10-12-20-22-21-18-6-4-3-5-16(18)9-11-19(21)23-20/h3-13H,1-2H3/b12-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.44 g/mol  logS: -6.97481  SlogP: 6.23674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00369738  Sterimol/B1: 2.01889  Sterimol/B2: 2.51234  Sterimol/B3: 2.51583
  Sterimol/B4: 7.87339  Sterimol/L: 17.4876 
 
 Surface and Volume Properties
  Accessible surface: 580.886  Positive charged surface: 299.189  Negative charged surface: 270.021  Volume: 319.375
  Hydrophobic surface: 557.351  Hydrophilic surface: 23.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.