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COMGENEX-ZINC04920719

 MMsINC code: MMs01169033
Type: Neutral
Formula: C20H23ClN2O2S2
SMILES:   Clc1ccccc1C(=O)N1C(SCC1C(=O)NCCCCC)c1sccc1
InChI:   InChI=1/C20H23ClN2O2S2/c1-2-3-6-11-22-18(24)16-13-27-20(17-10-7-12-26-17)23(16)19(25)14-8-4-5-9-15(14)21/h4-5,7-10,12,16,20H,2-3,6,11,13H2,1H3,(H,22,24)/t16-,20+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.001 g/mol  logS: -6.48732  SlogP: 5.0598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107178  Sterimol/B1: 4.328  Sterimol/B2: 5.01177  Sterimol/B3: 5.68103
  Sterimol/B4: 5.83371  Sterimol/L: 18.7922 
 
 Surface and Volume Properties
  Accessible surface: 648.802  Positive charged surface: 394.427  Negative charged surface: 254.375  Volume: 379.125
  Hydrophobic surface: 549.568  Hydrophilic surface: 99.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.