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ENAMINE-ZINC06312363

 MMsINC code: MMs01660849
Type: Neutral
Formula: C23H21N3O3S
SMILES:   S1c2c(Nc3c1cccc3)cc(cc2)/C(=N\NC(=O)c1cc(OC)c(OC)cc1)/C
InChI:   InChI=1/C23H21N3O3S/c1-14(25-26-23(27)16-8-10-19(28-2)20(13-16)29-3)15-9-11-22-18(12-15)24-17-6-4-5-7-21(17)30-22/h4-13,24H,1-3H3,(H,26,27)/b25-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.505 g/mol  logS: -6.16944  SlogP: 5.066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00653763  Sterimol/B1: 2.23335  Sterimol/B2: 2.67582  Sterimol/B3: 2.69823
  Sterimol/B4: 9.26394  Sterimol/L: 22.0734 
 
 Surface and Volume Properties
  Accessible surface: 708.144  Positive charged surface: 446.389  Negative charged surface: 261.755  Volume: 392.375
  Hydrophobic surface: 581.103  Hydrophilic surface: 127.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.