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PEAKDALE-ZINC01497321

 MMsINC code: MMs02610316
Type: Neutral
Formula: C24H21N5S
SMILES:   s1cccc1-c1cc(cnc1)-c1nc(nc(NCCc2c3c([nH]c2)cccc3)c1)C
InChI:   InChI=1/C24H21N5S/c1-16-28-22(18-11-19(14-25-13-18)23-7-4-10-30-23)12-24(29-16)26-9-8-17-15-27-21-6-3-2-5-20(17)21/h2-7,10-15,27H,8-9H2,1H3,(H,26,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.533 g/mol  logS: -5.69299  SlogP: 5.71139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529214  Sterimol/B1: 2.17802  Sterimol/B2: 4.22926  Sterimol/B3: 5.00134
  Sterimol/B4: 9.74681  Sterimol/L: 19.6015 
 
 Surface and Volume Properties
  Accessible surface: 716.433  Positive charged surface: 420.872  Negative charged surface: 285.421  Volume: 397.5
  Hydrophobic surface: 586.958  Hydrophilic surface: 129.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.