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COMGENEX-ZINC04509666

 MMsINC code: MMs01143504
Type: Neutral
Formula: C17H20ClN3O2S
SMILES:   Clc1ccc(cc1)C(=O)N(CCCCC)CC(=O)Nc1sccn1
InChI:   InChI=1/C17H20ClN3O2S/c1-2-3-4-10-21(12-15(22)20-17-19-9-11-24-17)16(23)13-5-7-14(18)8-6-13/h5-9,11H,2-4,10,12H2,1H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=78.0781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.885 g/mol  logS: -5.18653  SlogP: 4.0676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601451  Sterimol/B1: 3.08402  Sterimol/B2: 3.58303  Sterimol/B3: 5.0693
  Sterimol/B4: 8.10244  Sterimol/L: 15.8493 
 
 Surface and Volume Properties
  Accessible surface: 628.083  Positive charged surface: 360.157  Negative charged surface: 267.926  Volume: 333.875
  Hydrophobic surface: 513.613  Hydrophilic surface: 114.47
 
 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.