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ENAMINE-ZINC03245820

 MMsINC code: MMs01327564
Type: Neutral
Formula: C24H21N3O2S
SMILES:   S(C(C(=O)Nc1cc(ccc1OC)C)c1ccccc1)c1ncnc2c1cccc2
InChI:   InChI=1/C24H21N3O2S/c1-16-12-13-21(29-2)20(14-16)27-23(28)22(17-8-4-3-5-9-17)30-24-18-10-6-7-11-19(18)25-15-26-24/h3-15,22H,1-2H3,(H,27,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.517 g/mol  logS: -7.75571  SlogP: 5.51442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173183  Sterimol/B1: 3.03681  Sterimol/B2: 3.59626  Sterimol/B3: 7.54826
  Sterimol/B4: 8.20317  Sterimol/L: 17.6836 
 
 Surface and Volume Properties
  Accessible surface: 685.421  Positive charged surface: 430.805  Negative charged surface: 249.974  Volume: 394
  Hydrophobic surface: 579.64  Hydrophilic surface: 105.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.