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IBS-ZINC01756243

 MMsINC code: MMs01772898
Type: Neutral
Formula: C16H10ClNO4S2
SMILES:   Clc1ccc(cc1)-c1oc(cc1)\C=C\1/SC(=S)N(CC(O)=O)C/1=O
InChI:   InChI=1/C16H10ClNO4S2/c17-10-3-1-9(2-4-10)12-6-5-11(22-12)7-13-15(21)18(8-14(19)20)16(23)24-13/h1-7H,8H2,(H,19,20)/b13-7-

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Potential Energy
Epot(MMFF94)=45.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.844 g/mol  logS: -7.11483  SlogP: 3.8858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203102  Sterimol/B1: 2.90977  Sterimol/B2: 3.51944  Sterimol/B3: 4.06829
  Sterimol/B4: 6.82844  Sterimol/L: 17.7179 
 
 Surface and Volume Properties
  Accessible surface: 581.695  Positive charged surface: 232.117  Negative charged surface: 349.578  Volume: 309
  Hydrophobic surface: 355.962  Hydrophilic surface: 225.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01772899
IBS-ZINC01756243