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IBS-ZINC02198757

 MMsINC code: MMs01799778
Type: Neutral
Formula: C24H19N5S
SMILES:   s1c2c(ncnc2NCc2ncccc2)c2c3c(CCC3)c(nc12)-c1ccccc1
InChI:   InChI=1/C24H19N5S/c1-2-7-15(8-3-1)20-18-11-6-10-17(18)19-21-22(30-24(19)29-20)23(28-14-27-21)26-13-16-9-4-5-12-25-16/h1-5,7-9,12,14H,6,10-11,13H2,(H,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.517 g/mol  logS: -7.32316  SlogP: 5.66864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299367  Sterimol/B1: 2.70814  Sterimol/B2: 3.40619  Sterimol/B3: 3.80496
  Sterimol/B4: 9.09935  Sterimol/L: 19.092 
 
 Surface and Volume Properties
  Accessible surface: 685.236  Positive charged surface: 442.261  Negative charged surface: 234.878  Volume: 386
  Hydrophobic surface: 574.061  Hydrophilic surface: 111.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.