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PUBCHEM-ZINC06678242

 MMsINC code: MMs03837563
Type: Neutral
Formula: C19H19ClN2O4S
SMILES:   Clc1ccc(cc1NC(=S)NC(=O)c1ccc(OC(CC)C)cc1)C(O)=O
InChI:   InChI=1/C19H19ClN2O4S/c1-3-11(2)26-14-7-4-12(5-8-14)17(23)22-19(27)21-16-10-13(18(24)25)6-9-15(16)20/h4-11H,3H2,1-2H3,(H,24,25)(H2,21,22,23,27)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.89 g/mol  logS: -6.42862  SlogP: 4.3423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325485  Sterimol/B1: 2.26488  Sterimol/B2: 3.35143  Sterimol/B3: 5.24693
  Sterimol/B4: 6.73573  Sterimol/L: 19.6278 
 
 Surface and Volume Properties
  Accessible surface: 662.755  Positive charged surface: 349.472  Negative charged surface: 313.283  Volume: 358.25
  Hydrophobic surface: 429.308  Hydrophilic surface: 233.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03837564
PUBCHEM-ZINC06678242