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PUBCHEM-ZINC06635728

 MMsINC code: MMs03832045
Type: Neutral
Formula: C19H19ClN2O4S
SMILES:   Clc1ccc(cc1NC(=S)NC(=O)c1cc(OCCCC)ccc1)C(O)=O
InChI:   InChI=1/C19H19ClN2O4S/c1-2-3-9-26-14-6-4-5-12(10-14)17(23)22-19(27)21-16-11-13(18(24)25)7-8-15(16)20/h4-8,10-11H,2-3,9H2,1H3,(H,24,25)(H2,21,22,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.89 g/mol  logS: -6.61663  SlogP: 4.3439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135023  Sterimol/B1: 2.92927  Sterimol/B2: 3.32886  Sterimol/B3: 3.5763
  Sterimol/B4: 6.5363  Sterimol/L: 21.9215 
 
 Surface and Volume Properties
  Accessible surface: 683.445  Positive charged surface: 375.185  Negative charged surface: 308.261  Volume: 360.5
  Hydrophobic surface: 461.415  Hydrophilic surface: 222.03
 
 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


MMs03832046
PUBCHEM-ZINC06635728