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CHEMBLOCK-ZINC01438367

 MMsINC code: MMs00525636
Type: Tautomer
Formula: C24H21NO3S
SMILES:   s1cccc1/C(/O)=C\1/C(N(C(=O)C/1=O)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/h3-15,21,26H,1-2H3/b22-20-/t21-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.502 g/mol  logS: -6.99749  SlogP: 5.5933  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.24751  Sterimol/B1: 3.66263  Sterimol/B2: 3.91321  Sterimol/B3: 5.70483
  Sterimol/B4: 8.41297  Sterimol/L: 13.8515 
 
 Surface and Volume Properties
  Accessible surface: 613.637  Positive charged surface: 340.589  Negative charged surface: 273.048  Volume: 379.625
  Hydrophobic surface: 461.355  Hydrophilic surface: 152.282
 
 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:


MMs00525633
CHEMBLOCK-ZINC01438367