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CHEMBRIDGE-ZINC02830460

 MMsINC code: MMs00721860
Type: Ionized
Formula: C19H18ClN2O4S-
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)/p-1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.882 g/mol  logS: -6.68907  SlogP: 3.0076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439365  Sterimol/B1: 3.22789  Sterimol/B2: 3.713  Sterimol/B3: 5.22057
  Sterimol/B4: 5.63484  Sterimol/L: 20.6069 
 
 Surface and Volume Properties
  Accessible surface: 680.071  Positive charged surface: 325.389  Negative charged surface: 354.682  Volume: 363.625
  Hydrophobic surface: 436.892  Hydrophilic surface: 243.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00721859
CHEMBRIDGE-ZINC02830460