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CHEMDIV-ZINC04786550

 MMsINC code: MMs00953437
Type: Neutral
Formula: C23H20N4O2S
SMILES:   s1cccc1C1n2c3c(nc2NC(C)=C1C(=O)Nc1ccccc1OC)cccc3
InChI:   InChI=1/C23H20N4O2S/c1-14-20(22(28)25-16-9-4-6-11-18(16)29-2)21(19-12-7-13-30-19)27-17-10-5-3-8-15(17)26-23(27)24-14/h3-13,21H,1-2H3,(H,24,26)(H,25,28)/t21-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.505 g/mol  logS: -6.45533  SlogP: 5.1295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128661  Sterimol/B1: 2.39003  Sterimol/B2: 3.1636  Sterimol/B3: 6.65823
  Sterimol/B4: 8.16988  Sterimol/L: 16.653 
 
 Surface and Volume Properties
  Accessible surface: 660.3  Positive charged surface: 389.019  Negative charged surface: 271.281  Volume: 387.375
  Hydrophobic surface: 577.777  Hydrophilic surface: 82.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.