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COMGENEX-ZINC04376401

 MMsINC code: MMs01134146
Type: Neutral
Formula: C20H23ClN2O2S2
SMILES:   Clc1ccc(cc1)C(=O)N1C(SCC1C(=O)NCCCCC)c1sccc1
InChI:   InChI=1/C20H23ClN2O2S2/c1-2-3-4-11-22-18(24)16-13-27-20(17-6-5-12-26-17)23(16)19(25)14-7-9-15(21)10-8-14/h5-10,12,16,20H,2-4,11,13H2,1H3,(H,22,24)/t16-,20+/m0/s1

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Potential Energy
Epot(MMFF94)=186.727 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: 0.087591  Sterimol/B1: 3.27911  Sterimol/B2: 4.7683  Sterimol/B3: 5.08207
  Sterimol/B4: 5.89012  Sterimol/L: 20.4902 
 
 Surface and Volume Properties
  Accessible surface: 665.523  Positive charged surface: 388.698  Negative charged surface: 276.825  Volume: 382.375
  Hydrophobic surface: 561.51  Hydrophilic surface: 104.013
 
 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.