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CHEMBRIDGE-ZINC02883030

 MMsINC code: MMs00734692
Type: Neutral
Formula: C22H25N3O3S
SMILES:   S(Cc1cc(ccc1OC)C(=O)C)c1nnc(n1C)Cc1ccc(OCC)cc1
InChI:   InChI=1/C22H25N3O3S/c1-5-28-19-9-6-16(7-10-19)12-21-23-24-22(25(21)3)29-14-18-13-17(15(2)26)8-11-20(18)27-4/h6-11,13H,5,12,14H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -5.64342  SlogP: 4.93367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474073  Sterimol/B1: 3.27846  Sterimol/B2: 3.86872  Sterimol/B3: 4.25017
  Sterimol/B4: 8.13855  Sterimol/L: 19.7075 
 
 Surface and Volume Properties
  Accessible surface: 731.495  Positive charged surface: 486.495  Negative charged surface: 245  Volume: 398
  Hydrophobic surface: 582.464  Hydrophilic surface: 149.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.