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ENAMINE-ZINC06111777

 MMsINC code: MMs01656838
Type: Neutral
Formula: C23H19N3O2S
SMILES:   s1c2N=CN(CC(=O)N3CCc4c(C3)cccc4)C(=O)c2cc1-c1ccccc1
InChI:   InChI=1/C23H19N3O2S/c27-21(25-11-10-16-6-4-5-9-18(16)13-25)14-26-15-24-22-19(23(26)28)12-20(29-22)17-7-2-1-3-8-17/h1-9,12,15H,10-11,13-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.49 g/mol  logS: -6.36028  SlogP: 4.38197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523027  Sterimol/B1: 3.21044  Sterimol/B2: 4.14659  Sterimol/B3: 4.15581
  Sterimol/B4: 7.01051  Sterimol/L: 19.7904 
 
 Surface and Volume Properties
  Accessible surface: 662.841  Positive charged surface: 363.455  Negative charged surface: 299.386  Volume: 374.875
  Hydrophobic surface: 563.775  Hydrophilic surface: 99.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.