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CHEMDIV-ZINC06876751

 MMsINC code: MMs01051840
Type: Neutral
Formula: C13H11Cl2NO2S
SMILES:   Clc1cc(NCc2sc(cc2C)C(O)=O)cc(Cl)c1
InChI:   InChI=1/C13H11Cl2NO2S/c1-7-2-11(13(17)18)19-12(7)6-16-10-4-8(14)3-9(15)5-10/h2-5,16H,6H2,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=38.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.208 g/mol  logS: -4.50728  SlogP: 4.94002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938911  Sterimol/B1: 2.26931  Sterimol/B2: 3.56937  Sterimol/B3: 5.2208
  Sterimol/B4: 6.31002  Sterimol/L: 15.359 
 
 Surface and Volume Properties
  Accessible surface: 522.435  Positive charged surface: 202.464  Negative charged surface: 319.971  Volume: 265.25
  Hydrophobic surface: 405.682  Hydrophilic surface: 116.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs01051841
CHEMDIV-ZINC06876751