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ENAMINE-ZINC05574453

 MMsINC code: MMs01624139
Type: Neutral
Formula: C19H17N3O2S
SMILES:   s1ccnc1NC(=O)CC(NC(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H17N3O2S/c23-17(22-19-20-11-12-25-19)13-16(14-7-3-1-4-8-14)21-18(24)15-9-5-2-6-10-15/h1-12,16H,13H2,(H,21,24)(H,20,22,23)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.43 g/mol  logS: -4.64863  SlogP: 3.7385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125348  Sterimol/B1: 2.41662  Sterimol/B2: 3.42906  Sterimol/B3: 4.02861
  Sterimol/B4: 10.9996  Sterimol/L: 15.4767 
 
 Surface and Volume Properties
  Accessible surface: 614.377  Positive charged surface: 343.499  Negative charged surface: 270.878  Volume: 330.5
  Hydrophobic surface: 520.693  Hydrophilic surface: 93.684
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.