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ASINEX-ZINC01329100

 MMsINC code: MMs00236532
Type: Neutral
Formula: C25H22N4O3S
SMILES:   S(CC(=O)Nc1ccccc1C(=O)N)C1=Nc2c(cccc2)C(=O)N1c1ccc(cc1C)C
InChI:   InChI=1/C25H22N4O3S/c1-15-11-12-21(16(2)13-15)29-24(32)18-8-4-6-10-20(18)28-25(29)33-14-22(30)27-19-9-5-3-7-17(19)23(26)31/h3-13H,14H2,1-2H3,(H2,26,31)(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.542 g/mol  logS: -7.8401  SlogP: 4.42214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594978  Sterimol/B1: 2.0533  Sterimol/B2: 3.45634  Sterimol/B3: 5.09703
  Sterimol/B4: 13.0163  Sterimol/L: 16.6168 
 
 Surface and Volume Properties
  Accessible surface: 743.011  Positive charged surface: 430.109  Negative charged surface: 312.902  Volume: 423.625
  Hydrophobic surface: 569.016  Hydrophilic surface: 173.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.