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ASINEX-ZINC00626272

 MMsINC code: MMs00142627
Type: Neutral
Formula: C20H15N3OS2
SMILES:   s1cc(nc1NC(=O)CSc1c2ncccc2ccc1)-c1ccccc1
InChI:   InChI=1/C20H15N3OS2/c24-18(13-25-17-10-4-8-15-9-5-11-21-19(15)17)23-20-22-16(12-26-20)14-6-2-1-3-7-14/h1-12H,13H2,(H,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.492 g/mol  logS: -6.8578  SlogP: 5.0891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00113072  Sterimol/B1: 2.37234  Sterimol/B2: 2.37675  Sterimol/B3: 4.145
  Sterimol/B4: 5.60276  Sterimol/L: 21.4624 
 
 Surface and Volume Properties
  Accessible surface: 636.432  Positive charged surface: 337.844  Negative charged surface: 293.052  Volume: 346
  Hydrophobic surface: 526.91  Hydrophilic surface: 109.522
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.