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PUBCHEM-ZINC00991141

 MMsINC code: MMs02751315
Type: Neutral
Formula: C16H16ClN3O4S
SMILES:   Clc1ncccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1
InChI:   InChI=1/C16H16ClN3O4S/c17-15-14(5-2-6-18-15)19-16(21)12-3-1-4-13(11-12)25(22,23)20-7-9-24-10-8-20/h1-6,11H,7-10H2,(H,19,21)

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Potential Energy
Epot(MMFF94)=95.8383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.84 g/mol  logS: -3.34732  SlogP: 2.0082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550232  Sterimol/B1: 2.52148  Sterimol/B2: 4.00861  Sterimol/B3: 4.44133
  Sterimol/B4: 7.89106  Sterimol/L: 17.2305 
 
 Surface and Volume Properties
  Accessible surface: 578.499  Positive charged surface: 335.904  Negative charged surface: 242.595  Volume: 321.75
  Hydrophobic surface: 456.808  Hydrophilic surface: 121.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.