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PEAKDALE-ZINC01495805

 MMsINC code: MMs02609619
Type: Ionized
Formula: C24H28N5O2S+
SMILES:   S(=O)(=O)(CC[NH+]1Cc2c(nc(nc2N2CCCC2)-c2ccncc2)CC1)c1ccccc1
InChI:   InChI=1/C24H27N5O2S/c30-32(31,20-6-2-1-3-7-20)17-16-28-15-10-22-21(18-28)24(29-13-4-5-14-29)27-23(26-22)19-8-11-25-12-9-19/h1-3,6-9,11-12H,4-5,10,13-18H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.587 g/mol  logS: -4.62519  SlogP: 1.82007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437158  Sterimol/B1: 3.23357  Sterimol/B2: 4.70955  Sterimol/B3: 5.36071
  Sterimol/B4: 7.87785  Sterimol/L: 20.8361 
 
 Surface and Volume Properties
  Accessible surface: 749.723  Positive charged surface: 517.862  Negative charged surface: 226.138  Volume: 430.125
  Hydrophobic surface: 623.498  Hydrophilic surface: 126.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02609618
PEAKDALE-ZINC01495805