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IBS-ZINC00904721

 MMsINC code: MMs01758321
Type: Neutral
Formula: C21H18N6O2S
SMILES:   S(CC(=O)Nc1ccc(NC(=O)C)cc1)c1ncnc2n(ncc12)-c1ccccc1
InChI:   InChI=1/C21H18N6O2S/c1-14(28)25-15-7-9-16(10-8-15)26-19(29)12-30-21-18-11-24-27(20(18)22-13-23-21)17-5-3-2-4-6-17/h2-11,13H,12H2,1H3,(H,25,28)(H,26,29)

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Potential Energy
Epot(MMFF94)=122.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.481 g/mol  logS: -6.59137  SlogP: 3.5047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116928  Sterimol/B1: 2.33498  Sterimol/B2: 3.53164  Sterimol/B3: 3.97878
  Sterimol/B4: 5.23263  Sterimol/L: 24.6646 
 
 Surface and Volume Properties
  Accessible surface: 699.593  Positive charged surface: 432.686  Negative charged surface: 261.309  Volume: 379.5
  Hydrophobic surface: 512.806  Hydrophilic surface: 186.787
 
 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.