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PUBCHEM-ZINC00656068

 MMsINC code: MMs02721570
Type: Neutral
Formula: C24H26N4O3S
SMILES:   S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(NC(=O)\C=C\c2ccc(cc2)C(C)C)c
c1
InChI:   InChI=1/C24H26N4O3S/c1-16(2)20-8-5-19(6-9-20)7-14-24(29)27-21-10-12-22(13-11-21)32(30,31)28-23-15-17(3)25-18(4)26-23/h5-16H,1-4H3,(H,27,29)(H,25,26,28)/b14-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.563 g/mol  logS: -6.54669  SlogP: 4.66954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410268  Sterimol/B1: 2.31314  Sterimol/B2: 2.39608  Sterimol/B3: 6.21857
  Sterimol/B4: 8.85888  Sterimol/L: 21.3976 
 
 Surface and Volume Properties
  Accessible surface: 763.25  Positive charged surface: 439.189  Negative charged surface: 324.061  Volume: 426.25
  Hydrophobic surface: 567.702  Hydrophilic surface: 195.548
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.