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ENAMINE-ZINC03521503

 MMsINC code: MMs01489308
Type: Neutral
Formula: C23H21ClN2O6S
SMILES:   Clc1ccc(cc1)COc1ccccc1C(OC(C(=O)Nc1ccc(S(=O)(=O)N)cc1)C)=O
InChI:   InChI=1/C23H21ClN2O6S/c1-15(22(27)26-18-10-12-19(13-11-18)33(25,29)30)32-23(28)20-4-2-3-5-21(20)31-14-16-6-8-17(24)9-7-16/h2-13,15H,14H2,1H3,(H,26,27)(H2,25,29,30)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.948 g/mol  logS: -6.86943  SlogP: 4.0168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570503  Sterimol/B1: 2.08166  Sterimol/B2: 6.62171  Sterimol/B3: 6.72635
  Sterimol/B4: 7.45658  Sterimol/L: 20.5995 
 
 Surface and Volume Properties
  Accessible surface: 782.814  Positive charged surface: 393.301  Negative charged surface: 389.513  Volume: 423.125
  Hydrophobic surface: 566.019  Hydrophilic surface: 216.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01489309
ENAMINE-ZINC03521503