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PEAKDALE-ZINC01499141

MMsINC code: MMs02611345

Type: Neutral
Formula: C23H21N3O2S
SMILES:   s1cc(cc1)-c1c2nc(ccc2cnc1)C(=O)NCc1ccccc1OC(C)C
InChI:   InChI=1/C23H21N3O2S/c1-15(2)28-21-6-4-3-5-16(21)12-25-23(27)20-8-7-17-11-24-13-19(22(17)26-20)18-9-10-29-14-18/h3-11,13-15H,12H2,1-2H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=103.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.506 g/mol  logS: -5.56716  SlogP: 5.3419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242743  Sterimol/B1: 2.40771  Sterimol/B2: 4.61226  Sterimol/B3: 7.38264
  Sterimol/B4: 8.31578  Sterimol/L: 15.0021 
 
 Surface and Volume Properties
  Accessible surface: 645.686  Positive charged surface: 384.673  Negative charged surface: 256.421  Volume: 383.875
  Hydrophobic surface: 531.958  Hydrophilic surface: 113.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.