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ASINEX-ZINC01354490

 MMsINC code: MMs00243791
Type: Neutral
Formula: C23H19N3O2S2
SMILES:   s1cc(nc1Nc1ccccc1)-c1cc2CCN(S(=O)(=O)c3ccccc3)c2cc1
InChI:   InChI=1/C23H19N3O2S2/c27-30(28,20-9-5-2-6-10-20)26-14-13-18-15-17(11-12-22(18)26)21-16-29-23(25-21)24-19-7-3-1-4-8-19/h1-12,15-16H,13-14H2,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.556 g/mol  logS: -6.79304  SlogP: 5.30507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562485  Sterimol/B1: 3.91619  Sterimol/B2: 4.43461  Sterimol/B3: 4.51772
  Sterimol/B4: 5.81182  Sterimol/L: 20.7591 
 
 Surface and Volume Properties
  Accessible surface: 685.431  Positive charged surface: 359.752  Negative charged surface: 325.679  Volume: 391
  Hydrophobic surface: 590.002  Hydrophilic surface: 95.429
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.