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ASINEX-ZINC01339841

 MMsINC code: MMs00239369
Type: Neutral
Formula: C23H21N3OS2
SMILES:   s1c2CCCCc2c2c1nc(nc2SCc1cccnc1)COc1ccccc1
InChI:   InChI=1/C23H21N3OS2/c1-2-8-17(9-3-1)27-14-20-25-22(28-15-16-7-6-12-24-13-16)21-18-10-4-5-11-19(18)29-23(21)26-20/h1-3,6-9,12-13H,4-5,10-11,14-15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.573 g/mol  logS: -7.134  SlogP: 6.36914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702199  Sterimol/B1: 3.66964  Sterimol/B2: 3.81701  Sterimol/B3: 5.83595
  Sterimol/B4: 9.16407  Sterimol/L: 17.9139 
 
 Surface and Volume Properties
  Accessible surface: 716.893  Positive charged surface: 456.253  Negative charged surface: 254.409  Volume: 392.75
  Hydrophobic surface: 627.591  Hydrophilic surface: 89.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.