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IBS-ZINC05046939

 MMsINC code: MMs01917253
Type: Neutral
Formula: C18H17ClN2O4S
SMILES:   Clc1cc(NC(=S)NC(=O)c2cc(OC(C)C)ccc2)ccc1C(O)=O
InChI:   InChI=1/C18H17ClN2O4S/c1-10(2)25-13-5-3-4-11(8-13)16(22)21-18(26)20-12-6-7-14(17(23)24)15(19)9-12/h3-10H,1-2H3,(H,23,24)(H2,20,21,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.863 g/mol  logS: -6.22685  SlogP: 3.9522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189532  Sterimol/B1: 2.31579  Sterimol/B2: 4.2293  Sterimol/B3: 4.43268
  Sterimol/B4: 5.0829  Sterimol/L: 21.3264 
 
 Surface and Volume Properties
  Accessible surface: 634.169  Positive charged surface: 338.621  Negative charged surface: 295.548  Volume: 341
  Hydrophobic surface: 394.658  Hydrophilic surface: 239.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01917254
IBS-ZINC05046939