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ENAMINE-ZINC03398523

 MMsINC code: MMs01418563
Type: Neutral
Formula: C21H19N5OS
SMILES:   s1c2cc(ccc2nc1)C(=O)Nc1ccc(cc1)-c1n2CCCCCc2nn1
InChI:   InChI=1/C21H19N5OS/c27-21(15-7-10-17-18(12-15)28-13-22-17)23-16-8-5-14(6-9-16)20-25-24-19-4-2-1-3-11-26(19)20/h5-10,12-13H,1-4,11H2,(H,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.483 g/mol  logS: -5.83915  SlogP: 4.79987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012456  Sterimol/B1: 2.64433  Sterimol/B2: 2.64945  Sterimol/B3: 3.59862
  Sterimol/B4: 5.95226  Sterimol/L: 21.4829 
 
 Surface and Volume Properties
  Accessible surface: 632.068  Positive charged surface: 372.325  Negative charged surface: 259.743  Volume: 355.375
  Hydrophobic surface: 499.15  Hydrophilic surface: 132.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.