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ASINEX-ZINC04853913

 MMsINC code: MMs00383187
Type: Neutral
Formula: C26H23N3S
SMILES:   S\1c2nc3c(cc(cc3)C)cc2CN(Cc2ccccc2)/C/1=N/Cc1ccccc1
InChI:   InChI=1/C26H23N3S/c1-19-12-13-24-22(14-19)15-23-18-29(17-21-10-6-3-7-11-21)26(30-25(23)28-24)27-16-20-8-4-2-5-9-20/h2-15H,16-18H2,1H3/b27-26+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.557 g/mol  logS: -7.0598  SlogP: 7.00652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088299  Sterimol/B1: 3.24402  Sterimol/B2: 3.939  Sterimol/B3: 5.11648
  Sterimol/B4: 9.48863  Sterimol/L: 18.6295 
 
 Surface and Volume Properties
  Accessible surface: 703.707  Positive charged surface: 388.517  Negative charged surface: 309.442  Volume: 407.75
  Hydrophobic surface: 619.05  Hydrophilic surface: 84.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.