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CHEMBRIDGE-ZINC00643767

 MMsINC code: MMs00637598
Type: Neutral
Formula: C24H25N3O2S
SMILES:   S(CC(=O)Nc1ccccc1OC)c1nc(nc2c1CCCC2)-c1cc(ccc1)C
InChI:   InChI=1/C24H25N3O2S/c1-16-8-7-9-17(14-16)23-26-19-11-4-3-10-18(19)24(27-23)30-15-22(28)25-20-12-5-6-13-21(20)29-2/h5-9,12-14H,3-4,10-11,15H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.549 g/mol  logS: -7.9156  SlogP: 5.07016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275252  Sterimol/B1: 2.5538  Sterimol/B2: 2.63591  Sterimol/B3: 4.02128
  Sterimol/B4: 11.5335  Sterimol/L: 17.629 
 
 Surface and Volume Properties
  Accessible surface: 727.65  Positive charged surface: 480.28  Negative charged surface: 242.06  Volume: 404
  Hydrophobic surface: 636.272  Hydrophilic surface: 91.378
 
 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.