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ASINEX-ZINC04536553

 MMsINC code: MMs00349736
Type: Neutral
Formula: C24H19N3O2S
SMILES:   s1ccnc1NC(=O)c1ccccc1NC(=O)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H19N3O2S/c28-22(27-24-25-15-16-30-24)19-13-7-8-14-20(19)26-23(29)21(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-16,21H,(H,26,29)(H,25,27,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.501 g/mol  logS: -6.50016  SlogP: 5.166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183828  Sterimol/B1: 2.44376  Sterimol/B2: 3.27688  Sterimol/B3: 8.18132
  Sterimol/B4: 8.9637  Sterimol/L: 17.6162 
 
 Surface and Volume Properties
  Accessible surface: 678.357  Positive charged surface: 373.149  Negative charged surface: 305.208  Volume: 387.625
  Hydrophobic surface: 596.606  Hydrophilic surface: 81.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.