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NCID-ZINC04456154

 MMsINC code: MMs02388718
Type: Neutral
Formula: C14H13ClN2O2S
SMILES:   Clc1ccccc1\C=N/NS(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C14H13ClN2O2S/c1-11-6-8-13(9-7-11)20(18,19)17-16-10-12-4-2-3-5-14(12)15/h2-10,17H,1H3/b16-10-

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Potential Energy
Epot(MMFF94)=107.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.789 g/mol  logS: -4.72085  SlogP: 2.96082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123703  Sterimol/B1: 2.44978  Sterimol/B2: 3.25255  Sterimol/B3: 5.03758
  Sterimol/B4: 6.29225  Sterimol/L: 15.1227 
 
 Surface and Volume Properties
  Accessible surface: 516.782  Positive charged surface: 237.513  Negative charged surface: 279.269  Volume: 266.875
  Hydrophobic surface: 414.876  Hydrophilic surface: 101.906
 
 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.