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PEAKDALE-ZINC01506408

 MMsINC code: MMs02613987
Type: Neutral
Formula: C23H25N5O3S
SMILES:   S(=O)(=O)(N1Cc2c(nc(nc2N2CCCC2)-c2ncccc2)CC1)c1cc(OC)ccc1
InChI:   InChI=1/C23H25N5O3S/c1-31-17-7-6-8-18(15-17)32(29,30)28-14-10-20-19(16-28)23(27-12-4-5-13-27)26-22(25-20)21-9-2-3-11-24-21/h2-3,6-9,11,15H,4-5,10,12-14,16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.551 g/mol  logS: -4.54374  SlogP: 3.16077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047728  Sterimol/B1: 2.36423  Sterimol/B2: 4.63095  Sterimol/B3: 5.67061
  Sterimol/B4: 7.43687  Sterimol/L: 20.235 
 
 Surface and Volume Properties
  Accessible surface: 724.78  Positive charged surface: 514.822  Negative charged surface: 209.959  Volume: 414.5
  Hydrophobic surface: 616.695  Hydrophilic surface: 108.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.