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IBS-ZINC02219974

 MMsINC code: MMs01806856
Type: Neutral
Formula: C18H17ClN2O4S
SMILES:   Clc1ccc(NC(=S)NC(=O)c2ccc(OC(C)C)cc2)cc1C(O)=O
InChI:   InChI=1/C18H17ClN2O4S/c1-10(2)25-13-6-3-11(4-7-13)16(22)21-18(26)20-12-5-8-15(19)14(9-12)17(23)24/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)=150.375 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: 0.016453  Sterimol/B1: 2.42116  Sterimol/B2: 3.87734  Sterimol/B3: 3.99473
  Sterimol/B4: 5.7135  Sterimol/L: 20.8712 
 
 Surface and Volume Properties
  Accessible surface: 634.36  Positive charged surface: 338.916  Negative charged surface: 295.444  Volume: 341.5
  Hydrophobic surface: 398.269  Hydrophilic surface: 236.091
 
 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


MMs01806857
IBS-ZINC02219974