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AURORAFEINCHEMIE-ZINC02624903

 MMsINC code: MMs00455188
Type: Neutral
Formula: C23H21N3O3S
SMILES:   s1cc(nc1-c1ccccc1)COC(=O)C(NC(=O)C)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H21N3O3S/c1-15(27)25-21(11-17-12-24-20-10-6-5-9-19(17)20)23(28)29-13-18-14-30-22(26-18)16-7-3-2-4-8-16/h2-10,12,14,21,24H,11,13H2,1H3,(H,25,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.505 g/mol  logS: -5.77402  SlogP: 4.34837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140959  Sterimol/B1: 2.44032  Sterimol/B2: 2.62162  Sterimol/B3: 3.46297
  Sterimol/B4: 8.39217  Sterimol/L: 22.1052 
 
 Surface and Volume Properties
  Accessible surface: 689.531  Positive charged surface: 385.447  Negative charged surface: 301.164  Volume: 392.875
  Hydrophobic surface: 564.59  Hydrophilic surface: 124.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.