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ASINEX-ZINC00727168

 MMsINC code: MMs00155364
Type: Tautomer
Formula: C21H19N5O2S
SMILES:   S(CC(=O)N)C1=NC(=C)C(C(=O)Nc2ccccc2)C(C1C#N)c1ccncc1
InChI:   InChI=1/C21H19N5O2S/c1-13-18(20(28)26-15-5-3-2-4-6-15)19(14-7-9-24-10-8-14)16(11-22)21(25-13)29-12-17(23)27/h2-10,16,18-19H,1,12H2,(H2,23,27)(H,26,28)/t16-,18+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.482 g/mol  logS: -4.38623  SlogP: 2.70418  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.233831  Sterimol/B1: 2.17857  Sterimol/B2: 5.60599  Sterimol/B3: 6.17471
  Sterimol/B4: 7.49366  Sterimol/L: 15.223 
 
 Surface and Volume Properties
  Accessible surface: 657.801  Positive charged surface: 394.366  Negative charged surface: 263.434  Volume: 369.875
  Hydrophobic surface: 405.531  Hydrophilic surface: 252.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs00155363
ASINEX-ZINC00727168