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ASINEX-ZINC01081034

 MMsINC code: MMs00228537
Type: Neutral
Formula: C22H19ClN2O2S
SMILES:   Clc1ccccc1C(=O)Nc1sc2c(CCC2)c1C(=O)Nc1cc(ccc1)C
InChI:   InChI=1/C22H19ClN2O2S/c1-13-6-4-7-14(12-13)24-21(27)19-16-9-5-11-18(16)28-22(19)25-20(26)15-8-2-3-10-17(15)23/h2-4,6-8,10,12H,5,9,11H2,1H3,(H,24,27)(H,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.925 g/mol  logS: -7.07167  SlogP: 5.70316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825496  Sterimol/B1: 2.51383  Sterimol/B2: 2.5577  Sterimol/B3: 5.30157
  Sterimol/B4: 12.5956  Sterimol/L: 16.0299 
 
 Surface and Volume Properties
  Accessible surface: 665.174  Positive charged surface: 370.175  Negative charged surface: 294.999  Volume: 375.125
  Hydrophobic surface: 609.778  Hydrophilic surface: 55.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.