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PEAKDALE-ZINC01495295

 MMsINC code: MMs02609238
Type: Neutral
Formula: C22H18N4S
SMILES:   s1c2c(cc1-c1cnc(nc1)NCCc1c3c([nH]c1)cccc3)cccc2
InChI:   InChI=1/C22H18N4S/c1-4-8-20-15(5-1)11-21(27-20)17-13-25-22(26-14-17)23-10-9-16-12-24-19-7-3-2-6-18(16)19/h1-8,11-14,24H,9-10H2,(H,23,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.48 g/mol  logS: -6.70082  SlogP: 5.49417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414585  Sterimol/B1: 2.73777  Sterimol/B2: 3.607  Sterimol/B3: 4.8821
  Sterimol/B4: 6.29276  Sterimol/L: 20.5392 
 
 Surface and Volume Properties
  Accessible surface: 659.649  Positive charged surface: 390.097  Negative charged surface: 259.152  Volume: 355.125
  Hydrophobic surface: 554.718  Hydrophilic surface: 104.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.