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PUBCHEM-ZINC02837988

 MMsINC code: MMs02934542
Type: Neutral
Formula: C21H25N3O4S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)NCC=C)c1cc(cc(c1)C)C)C
InChI:   InChI=1/C21H25N3O4S/c1-5-10-22-21(26)18-8-6-7-9-19(18)23-20(25)14-24(29(4,27)28)17-12-15(2)11-16(3)13-17/h5-9,11-13H,1,10,14H2,2-4H3,(H,22,26)(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.514 g/mol  logS: -4.88507  SlogP: 2.62394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889346  Sterimol/B1: 2.32743  Sterimol/B2: 5.07578  Sterimol/B3: 6.99153
  Sterimol/B4: 7.211  Sterimol/L: 18.8181 
 
 Surface and Volume Properties
  Accessible surface: 710.638  Positive charged surface: 421.876  Negative charged surface: 288.762  Volume: 392
  Hydrophobic surface: 541.441  Hydrophilic surface: 169.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.