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NCID-ZINC05028618

 MMsINC code: MMs02429693
Type: Neutral
Formula: C19H22N4O2S
SMILES:   S(CCC(NC(=O)C)C(=O)Nc1ccc(N=Nc2ccccc2)cc1)C
InChI:   InChI=1/C19H22N4O2S/c1-14(24)20-18(12-13-26-2)19(25)21-15-8-10-17(11-9-15)23-22-16-6-4-3-5-7-16/h3-11,18H,12-13H2,1-2H3,(H,20,24)(H,21,25)/b23-22+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.477 g/mol  logS: -4.85335  SlogP: 4.2983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503709  Sterimol/B1: 2.31009  Sterimol/B2: 2.56841  Sterimol/B3: 5.49387
  Sterimol/B4: 7.75471  Sterimol/L: 21.2876 
 
 Surface and Volume Properties
  Accessible surface: 680.056  Positive charged surface: 397.25  Negative charged surface: 282.806  Volume: 355.75
  Hydrophobic surface: 570.358  Hydrophilic surface: 109.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.