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PEAKDALE-ZINC01501836

 MMsINC code: MMs02612423
Type: Neutral
Formula: C25H23N3O4S
SMILES:   S(=O)(=O)(Nc1c2[nH]c(cc2ccc1)C(=O)N1CCc2c(C1)cccc2)c1ccc(OC)
cc1
InChI:   InChI=1/C25H23N3O4S/c1-32-20-9-11-21(12-10-20)33(30,31)27-22-8-4-7-18-15-23(26-24(18)22)25(29)28-14-13-17-5-2-3-6-19(17)16-28/h2-12,15,26-27H,13-14,16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.542 g/mol  logS: -5.53183  SlogP: 4.44217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137393  Sterimol/B1: 3.07038  Sterimol/B2: 3.93089  Sterimol/B3: 6.91874
  Sterimol/B4: 7.27448  Sterimol/L: 18.6488 
 
 Surface and Volume Properties
  Accessible surface: 711.915  Positive charged surface: 410.832  Negative charged surface: 295.597  Volume: 418
  Hydrophobic surface: 586.193  Hydrophilic surface: 125.722
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.