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ENAMINE-ZINC03408841

 MMsINC code: MMs01424416
Type: Neutral
Formula: C24H23N3O6S
SMILES:   S(=O)(=O)(N1CCCc2c1cccc2)c1ccc(cc1)C(OCC(=O)NC(=O)c1n(ccc1)C
)=O
InChI:   InChI=1/C24H23N3O6S/c1-26-14-5-9-21(26)23(29)25-22(28)16-33-24(30)18-10-12-19(13-11-18)34(31,32)27-15-4-7-17-6-2-3-8-20(17)27/h2-3,5-6,8-14H,4,7,15-16H2,1H3,(H,25,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.529 g/mol  logS: -4.7076  SlogP: 2.63917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02776  Sterimol/B1: 3.6131  Sterimol/B2: 4.13872  Sterimol/B3: 4.34917
  Sterimol/B4: 7.99656  Sterimol/L: 22.0233 
 
 Surface and Volume Properties
  Accessible surface: 754.482  Positive charged surface: 440.749  Negative charged surface: 313.733  Volume: 426.375
  Hydrophobic surface: 564.696  Hydrophilic surface: 189.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.