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PEAKDALE-ZINC01499898

 MMsINC code: MMs02611731
Type: Neutral
Formula: C25H27N5O3S
SMILES:   S(=O)(=O)(C)c1ccc(cc1)CNc1nc(nc2c1n(cc2)Cc1ccccc1)N1CCOCC1
InChI:   InChI=1/C25H27N5O3S/c1-34(31,32)21-9-7-19(8-10-21)17-26-24-23-22(27-25(28-24)29-13-15-33-16-14-29)11-12-30(23)18-20-5-3-2-4-6-20/h2-12H,13-18H2,1H3,(H,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.589 g/mol  logS: -5.04529  SlogP: 3.8646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670613  Sterimol/B1: 2.0541  Sterimol/B2: 3.62647  Sterimol/B3: 3.80355
  Sterimol/B4: 13.3745  Sterimol/L: 18.6476 
 
 Surface and Volume Properties
  Accessible surface: 776.013  Positive charged surface: 500.226  Negative charged surface: 275.787  Volume: 446.25
  Hydrophobic surface: 629.044  Hydrophilic surface: 146.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.