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ENAMINE-ZINC03414859

 MMsINC code: MMs01428230
Type: Neutral
Formula: C22H20N2OS
SMILES:   S=C(Nc1ccccc1Cc1ccccc1)Nc1ccc(cc1)C(=O)C
InChI:   InChI=1/C22H20N2OS/c1-16(25)18-11-13-20(14-12-18)23-22(26)24-21-10-6-5-9-19(21)15-17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H2,23,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.481 g/mol  logS: -6.58389  SlogP: 5.28887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857245  Sterimol/B1: 3.44535  Sterimol/B2: 4.10048  Sterimol/B3: 5.63823
  Sterimol/B4: 6.01138  Sterimol/L: 16.6592 
 
 Surface and Volume Properties
  Accessible surface: 604.028  Positive charged surface: 334.373  Negative charged surface: 269.654  Volume: 354.125
  Hydrophobic surface: 497.87  Hydrophilic surface: 106.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.