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ENAMINE-ZINC06657670

MMsINC code: MMs01694844

Type: Neutral
Formula: C19H14N4O2S
SMILES:   s1cccc1C(=O)Nc1ccc(cc1)C(=O)Nc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C19H14N4O2S/c24-17(23-19-21-14-4-1-2-5-15(14)22-19)12-7-9-13(10-8-12)20-18(25)16-6-3-11-26-16/h1-11H,(H,20,25)(H2,21,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=62.1686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.413 g/mol  logS: -6.15297  SlogP: 4.129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00427418  Sterimol/B1: 2.46286  Sterimol/B2: 3.0193  Sterimol/B3: 4.15944
  Sterimol/B4: 4.58293  Sterimol/L: 21.6528 
 
 Surface and Volume Properties
  Accessible surface: 616.087  Positive charged surface: 301.933  Negative charged surface: 314.154  Volume: 321.5
  Hydrophobic surface: 479.733  Hydrophilic surface: 136.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.