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ASINEX-ZINC04966487

 MMsINC code: MMs00415243
Type: Neutral
Formula: C19H21N3OS2
SMILES:   s1c2c(nc1C1CCN(CC1)CC(=O)NCc1sccc1)cccc2
InChI:   InChI=1/C19H21N3OS2/c23-18(20-12-15-4-3-11-24-15)13-22-9-7-14(8-10-22)19-21-16-5-1-2-6-17(16)25-19/h1-6,11,14H,7-10,12-13H2,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.529 g/mol  logS: -4.00881  SlogP: 4.12  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351183  Sterimol/B1: 3.39551  Sterimol/B2: 3.68539  Sterimol/B3: 3.95792
  Sterimol/B4: 4.34495  Sterimol/L: 21.8927 
 
 Surface and Volume Properties
  Accessible surface: 654.487  Positive charged surface: 390.597  Negative charged surface: 263.89  Volume: 349
  Hydrophobic surface: 583.077  Hydrophilic surface: 71.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00415244
ASINEX-ZINC04966487