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CHEMDIV-ZINC02398457

 MMsINC code: MMs00875073
Type: Neutral
Formula: C24H21N3O5S
SMILES:   S1(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)C(=O)c2c1cccc2
InChI:   InChI=1/C24H21N3O5S/c28-22(16-27-24(30)19-11-5-7-13-21(19)33(27,31)32)26-20-12-6-4-10-18(20)23(29)25-15-14-17-8-2-1-3-9-17/h1-13H,14-16H2,(H,25,29)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.514 g/mol  logS: -5.7984  SlogP: 2.44227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473978  Sterimol/B1: 2.31428  Sterimol/B2: 4.07125  Sterimol/B3: 4.41276
  Sterimol/B4: 9.77921  Sterimol/L: 21.4378 
 
 Surface and Volume Properties
  Accessible surface: 752.351  Positive charged surface: 397.715  Negative charged surface: 354.636  Volume: 411.75
  Hydrophobic surface: 587.772  Hydrophilic surface: 164.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.