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CHEMBLOCK-ZINC01438366

 MMsINC code: MMs00525630
Type: Tautomer
Formula: C24H21NO3S
SMILES:   s1cccc1C(=O)C=1C(N(C(=O)C=1O)c1ccccc1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C24H21NO3S/c1-15(2)16-10-12-17(13-11-16)21-20(22(26)19-9-6-14-29-19)23(27)24(28)25(21)18-7-4-3-5-8-18/h3-15,21,27H,1-2H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.502 g/mol  logS: -6.99749  SlogP: 5.7499  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.241374  Sterimol/B1: 3.91785  Sterimol/B2: 4.12588  Sterimol/B3: 5.22429
  Sterimol/B4: 9.3251  Sterimol/L: 14.5405 
 
 Surface and Volume Properties
  Accessible surface: 652.034  Positive charged surface: 347.199  Negative charged surface: 304.835  Volume: 383.875
  Hydrophobic surface: 510.073  Hydrophilic surface: 141.961
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00525629
CHEMBLOCK-ZINC01438366