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PUBCHEM-ZINC06563765

 MMsINC code: MMs03797794
Type: Ionized
Formula: C19H18ClN2O4S-
SMILES:   Clc1ccc(cc1NC(=S)NC(=O)c1ccc(OCC(C)C)cc1)C(=O)[O-]
InChI:   InChI=1/C19H19ClN2O4S/c1-11(2)10-26-14-6-3-12(4-7-14)17(23)22-19(27)21-16-9-13(18(24)25)5-8-15(16)20/h3-9,11H,10H2,1-2H3,(H,24,25)(H2,21,22,23,27)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.882 g/mol  logS: -6.56363  SlogP: 2.8651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210246  Sterimol/B1: 3.28243  Sterimol/B2: 3.74705  Sterimol/B3: 4.64271
  Sterimol/B4: 5.45827  Sterimol/L: 21.1428 
 
 Surface and Volume Properties
  Accessible surface: 685.321  Positive charged surface: 329.539  Negative charged surface: 355.782  Volume: 365.625
  Hydrophobic surface: 446.283  Hydrophilic surface: 239.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03797793
PUBCHEM-ZINC06563765