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ENAMINE-ZINC02663321

 MMsINC code: MMs01283674
Type: Neutral
Formula: C27H26ClN3O4S
SMILES:   Clc1ccccc1C(CNC(=O)CCNS(=O)(=O)c1cc(ccc1)C(=O)C)c1c2c([nH]c1
)cccc2
InChI:   InChI=1/C27H26ClN3O4S/c1-18(32)19-7-6-8-20(15-19)36(34,35)31-14-13-27(33)30-17-23(21-9-2-4-11-25(21)28)24-16-29-26-12-5-3-10-22(24)26/h2-12,15-16,23,29,31H,13-14,17H2,1H3,(H,30,33)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 524.041 g/mol  logS: -6.08564  SlogP: 4.6406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821623  Sterimol/B1: 2.37981  Sterimol/B2: 3.18523  Sterimol/B3: 6.14761
  Sterimol/B4: 10.1098  Sterimol/L: 18.6559 
 
 Surface and Volume Properties
  Accessible surface: 827.855  Positive charged surface: 420.273  Negative charged surface: 403.194  Volume: 471.5
  Hydrophobic surface: 626.654  Hydrophilic surface: 201.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.