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CHEMBRIDGE-ZINC02830460

 MMsINC code: MMs00721859
Type: Neutral
Formula: C19H19ClN2O4S
SMILES:   Clc1ccc(NC(=S)NC(=O)c2ccc(OC(CC)C)cc2)cc1C(O)=O
InChI:   InChI=1/C19H19ClN2O4S/c1-3-11(2)26-14-7-4-12(5-8-14)17(23)22-19(27)21-13-6-9-16(20)15(10-13)18(24)25/h4-11H,3H2,1-2H3,(H,24,25)(H2,21,22,23,27)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.317 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: 0.0210463  Sterimol/B1: 2.45479  Sterimol/B2: 3.15904  Sterimol/B3: 4.50574
  Sterimol/B4: 6.43965  Sterimol/L: 21.0602 
 
 Surface and Volume Properties
  Accessible surface: 662.544  Positive charged surface: 359.879  Negative charged surface: 302.664  Volume: 359.375
  Hydrophobic surface: 427.972  Hydrophilic surface: 234.572
 
 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


MMs00721860
CHEMBRIDGE-ZINC02830460