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COMGENEX-ZINC04924706

 MMsINC code: MMs01169643
Type: Neutral
Formula: C13H19Cl2N3O2S
SMILES:   ClC(Cl)C(=O)N(CCCCC)CC(=O)Nc1sc(cn1)C
InChI:   InChI=1/C13H19Cl2N3O2S/c1-3-4-5-6-18(12(20)11(14)15)8-10(19)17-13-16-7-9(2)21-13/h7,11H,3-6,8H2,1-2H3,(H,16,17,19)

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Potential Energy
Epot(MMFF94)=83.9628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.286 g/mol  logS: -4.40902  SlogP: 3.63242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545652  Sterimol/B1: 2.33784  Sterimol/B2: 3.5247  Sterimol/B3: 3.63752
  Sterimol/B4: 9.6192  Sterimol/L: 17.7105 
 
 Surface and Volume Properties
  Accessible surface: 596.609  Positive charged surface: 343.545  Negative charged surface: 253.064  Volume: 306.25
  Hydrophobic surface: 386.712  Hydrophilic surface: 209.897
 
 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.