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CHEMDIV-ZINC02922743

 MMsINC code: MMs00891635
Type: Neutral
Formula: C23H21N5O4S
SMILES:   s1c2N=CN(CC(=O)Nc3ccccc3OC)C(=O)c2c(C)c1C(=O)NCc1cccnc1
InChI:   InChI=1/C23H21N5O4S/c1-14-19-22(33-20(14)21(30)25-11-15-6-5-9-24-10-15)26-13-28(23(19)31)12-18(29)27-16-7-3-4-8-17(16)32-2/h3-10,13H,11-12H2,1-2H3,(H,25,30)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.518 g/mol  logS: -4.96284  SlogP: 3.41082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476071  Sterimol/B1: 1.969  Sterimol/B2: 3.79383  Sterimol/B3: 5.67349
  Sterimol/B4: 6.90915  Sterimol/L: 23.0075 
 
 Surface and Volume Properties
  Accessible surface: 748.77  Positive charged surface: 494.092  Negative charged surface: 254.678  Volume: 415.875
  Hydrophobic surface: 585.902  Hydrophilic surface: 162.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.