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ASINEX-ZINC02904314

 MMsINC code: MMs00280795
Type: Neutral
Formula: C22H27ClN2O2S
SMILES:   Clc1ccccc1C(=O)Nc1sc2c(CCCC2)c1C(=O)N(CCC)CCC
InChI:   InChI=1/C22H27ClN2O2S/c1-3-13-25(14-4-2)22(27)19-16-10-6-8-12-18(16)28-21(19)24-20(26)15-9-5-7-11-17(15)23/h5,7,9,11H,3-4,6,8,10,12-14H2,1-2H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.989 g/mol  logS: -6.24108  SlogP: 5.79474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158827  Sterimol/B1: 2.08548  Sterimol/B2: 6.3382  Sterimol/B3: 7.0092
  Sterimol/B4: 7.26733  Sterimol/L: 15.9039 
 
 Surface and Volume Properties
  Accessible surface: 674.31  Positive charged surface: 416.688  Negative charged surface: 257.622  Volume: 402.75
  Hydrophobic surface: 589.925  Hydrophilic surface: 84.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.