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PUBCHEM-ZINC06281529

 MMsINC code: MMs03656962
Type: Neutral
Formula: C25H23N3O5S
SMILES:   S(=O)(=O)(N(Cc1cc2cc(ccc2nc1O)C)Cc1cccnc1)c1ccccc1C(OC)=O
InChI:   InChI=1/C25H23N3O5S/c1-17-9-10-22-19(12-17)13-20(24(29)27-22)16-28(15-18-6-5-11-26-14-18)34(31,32)23-8-4-3-7-21(23)25(30)33-2/h3-14H,15-16H2,1-2H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.541 g/mol  logS: -4.9696  SlogP: 4.35432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894451  Sterimol/B1: 3.61224  Sterimol/B2: 4.47708  Sterimol/B3: 4.61579
  Sterimol/B4: 6.36428  Sterimol/L: 18.7816 
 
 Surface and Volume Properties
  Accessible surface: 684.316  Positive charged surface: 449.11  Negative charged surface: 232.424  Volume: 429.125
  Hydrophobic surface: 578.597  Hydrophilic surface: 105.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.