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IBS-ZINC01151889

 MMsINC code: MMs01761690
Type: Neutral
Formula: C23H24N4O3S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)\C=C\c2ccc(cc2)C(C)(C)C)cc1
InChI:   InChI=1/C23H24N4O3S/c1-23(2,3)18-8-5-17(6-9-18)7-14-21(28)26-19-10-12-20(13-11-19)31(29,30)27-22-24-15-4-16-25-22/h4-16H,1-3H3,(H,26,28)(H,24,25,27)/b14-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.536 g/mol  logS: -7.04671  SlogP: 4.2268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214974  Sterimol/B1: 2.62819  Sterimol/B2: 4.79672  Sterimol/B3: 5.04064
  Sterimol/B4: 5.48321  Sterimol/L: 22.1381 
 
 Surface and Volume Properties
  Accessible surface: 721.821  Positive charged surface: 426.184  Negative charged surface: 295.637  Volume: 406.5
  Hydrophobic surface: 511.994  Hydrophilic surface: 209.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.