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CHEMBLOCK-ZINC04594282

 MMsINC code: MMs00560487
Type: Neutral
Formula: C16H14ClN3O4S2
SMILES:   Clc1ccccc1C(NS(=O)(=O)c1c2nsnc2ccc1)C(OCC)=O
InChI:   InChI=1/C16H14ClN3O4S2/c1-2-24-16(21)14(10-6-3-4-7-11(10)17)20-26(22,23)13-9-5-8-12-15(13)19-25-18-12/h3-9,14,20H,2H2,1H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=83.4769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.89 g/mol  logS: -4.97018  SlogP: 3.0229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152394  Sterimol/B1: 4.30414  Sterimol/B2: 4.79813  Sterimol/B3: 4.88809
  Sterimol/B4: 5.86244  Sterimol/L: 15.0466 
 
 Surface and Volume Properties
  Accessible surface: 538.958  Positive charged surface: 297.044  Negative charged surface: 241.913  Volume: 329.25
  Hydrophobic surface: 347.863  Hydrophilic surface: 191.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.