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ASINEX-ZINC04945044

 MMsINC code: MMs00409977
Type: Neutral
Formula: C23H24N2O3S
SMILES:   s1cccc1CC(=O)Nc1cc(O)c(NC(=O)c2ccc(cc2)C(C)(C)C)cc1
InChI:   InChI=1/C23H24N2O3S/c1-23(2,3)16-8-6-15(7-9-16)22(28)25-19-11-10-17(13-20(19)26)24-21(27)14-18-5-4-12-29-18/h4-13,26H,14H2,1-3H3,(H,24,27)(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.522 g/mol  logS: -6.85063  SlogP: 5.18467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203554  Sterimol/B1: 2.19191  Sterimol/B2: 3.97609  Sterimol/B3: 5.07458
  Sterimol/B4: 5.23129  Sterimol/L: 22.007 
 
 Surface and Volume Properties
  Accessible surface: 709.202  Positive charged surface: 412.097  Negative charged surface: 297.105  Volume: 393.375
  Hydrophobic surface: 539.007  Hydrophilic surface: 170.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.