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PUBCHEM-ZINC01108457

 MMsINC code: MMs02771692
Type: Neutral
Formula: C25H21N3O5S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(=O)Nc1ccc(cc1)C(OCC)=O)c1c2ncccc2ccc1
InChI:   InChI=1/C25H21N3O5S/c1-2-33-25(30)19-10-12-20(13-11-19)27-24(29)18-8-14-21(15-9-18)28-34(31,32)22-7-3-5-17-6-4-16-26-23(17)22/h3-16,28H,2H2,1H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.525 g/mol  logS: -6.31419  SlogP: 4.4646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617643  Sterimol/B1: 3.63686  Sterimol/B2: 4.75412  Sterimol/B3: 5.0482
  Sterimol/B4: 5.957  Sterimol/L: 22.1323 
 
 Surface and Volume Properties
  Accessible surface: 752.285  Positive charged surface: 433.853  Negative charged surface: 314.083  Volume: 425.75
  Hydrophobic surface: 573.655  Hydrophilic surface: 178.63
 
 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.