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COMGENEX-ZINC04408180

 MMsINC code: MMs01137012
Type: Neutral
Formula: C17H20ClN3O2S
SMILES:   Clc1cc(ccc1)C(=O)N(CCCCC)CC(=O)Nc1sccn1
InChI:   InChI=1/C17H20ClN3O2S/c1-2-3-4-9-21(12-15(22)20-17-19-8-10-24-17)16(23)13-6-5-7-14(18)11-13/h5-8,10-11H,2-4,9,12H2,1H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=74.2773 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: 0.0605467  Sterimol/B1: 3.09862  Sterimol/B2: 3.5773  Sterimol/B3: 4.97416
  Sterimol/B4: 9.37151  Sterimol/L: 15.8817 
 
 Surface and Volume Properties
  Accessible surface: 619.391  Positive charged surface: 354.037  Negative charged surface: 265.354  Volume: 336.875
  Hydrophobic surface: 505.923  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.