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ASINEX-ZINC01223150

 MMsINC code: MMs00232147
Type: Neutral
Formula: C22H21N3OS2
SMILES:   s1c2CCCCc2c2c1nc(nc2SCC(=O)c1c2c([nH]c1)cccc2)CC
InChI:   InChI=1/C22H21N3OS2/c1-2-19-24-21(20-14-8-4-6-10-18(14)28-22(20)25-19)27-12-17(26)15-11-23-16-9-5-3-7-13(15)16/h3,5,7,9,11,23H,2,4,6,8,10,12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.562 g/mol  logS: -7.55735  SlogP: 5.58871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195781  Sterimol/B1: 2.17418  Sterimol/B2: 2.50172  Sterimol/B3: 3.74653
  Sterimol/B4: 10.6476  Sterimol/L: 18.2667 
 
 Surface and Volume Properties
  Accessible surface: 666.587  Positive charged surface: 401.469  Negative charged surface: 254.192  Volume: 380.875
  Hydrophobic surface: 519.572  Hydrophilic surface: 147.015
 
 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.