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PUBCHEM-ZINC04861072

 MMsINC code: MMs03179565
Type: Neutral
Formula: C21H23ClN2O2S
SMILES:   Clc1cc(N(C(=O)c2sc3CCCc3c2)CC(=O)NC2CCCC2)ccc1
InChI:   InChI=1/C21H23ClN2O2S/c22-15-6-4-9-17(12-15)24(13-20(25)23-16-7-1-2-8-16)21(26)19-11-14-5-3-10-18(14)27-19/h4,6,9,11-12,16H,1-3,5,7-8,10,13H2,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.946 g/mol  logS: -5.49192  SlogP: 4.59574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102472  Sterimol/B1: 2.48393  Sterimol/B2: 5.72912  Sterimol/B3: 6.07478
  Sterimol/B4: 6.97742  Sterimol/L: 15.5211 
 
 Surface and Volume Properties
  Accessible surface: 633.246  Positive charged surface: 393.308  Negative charged surface: 239.938  Volume: 370.625
  Hydrophobic surface: 573.46  Hydrophilic surface: 59.786
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.