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ENAMINE-ZINC02636431

 MMsINC code: MMs01265927
Type: Neutral
Formula: C20H18N2OS
SMILES:   S(CC(=O)N1CCc2c(C1)cccc2)c1nc2c(cc1)cccc2
InChI:   InChI=1/C20H18N2OS/c23-20(22-12-11-15-5-1-2-7-17(15)13-22)14-24-19-10-9-16-6-3-4-8-18(16)21-19/h1-10H,11-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.443 g/mol  logS: -5.32443  SlogP: 4.17817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031371  Sterimol/B1: 3.03018  Sterimol/B2: 3.47345  Sterimol/B3: 3.47717
  Sterimol/B4: 7.06066  Sterimol/L: 16.369 
 
 Surface and Volume Properties
  Accessible surface: 593.344  Positive charged surface: 336.348  Negative charged surface: 251.46  Volume: 323.375
  Hydrophobic surface: 509.558  Hydrophilic surface: 83.786
 
 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.