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COMGENEX-ZINC04527642

 MMsINC code: MMs01145533
Type: Neutral
Formula: C17H19Cl2N3O2S
SMILES:   Clc1cc(ccc1Cl)C(=O)N(CCCCC)CC(=O)Nc1sccn1
InChI:   InChI=1/C17H19Cl2N3O2S/c1-2-3-4-8-22(11-15(23)21-17-20-7-9-25-17)16(24)12-5-6-13(18)14(19)10-12/h5-7,9-10H,2-4,8,11H2,1H3,(H,20,21,23)

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Potential Energy
Epot(MMFF94)=80.3346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.33 g/mol  logS: -5.92082  SlogP: 4.721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604009  Sterimol/B1: 3.08167  Sterimol/B2: 3.60179  Sterimol/B3: 5.12754
  Sterimol/B4: 9.2645  Sterimol/L: 15.8338 
 
 Surface and Volume Properties
  Accessible surface: 639.149  Positive charged surface: 337.996  Negative charged surface: 301.152  Volume: 349.875
  Hydrophobic surface: 525.681  Hydrophilic surface: 113.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.