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ENAMINE-ZINC03381508

 MMsINC code: MMs01407262
Type: Neutral
Formula: C23H20F3N3O4S
SMILES:   S(=O)(=O)(NC(C(=O)Nc1cc(ccc1)C(=O)Nc1cc(ccc1)C(F)(F)F)C)c1cc
ccc1
InChI:   InChI=1/C23H20F3N3O4S/c1-15(29-34(32,33)20-11-3-2-4-12-20)21(30)27-18-9-5-7-16(13-18)22(31)28-19-10-6-8-17(14-19)23(24,25)26/h2-15,29H,1H3,(H,27,30)(H,28,31)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.49 g/mol  logS: -6.57304  SlogP: 4.5747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313098  Sterimol/B1: 3.04241  Sterimol/B2: 4.27267  Sterimol/B3: 5.30684
  Sterimol/B4: 6.82925  Sterimol/L: 21.182 
 
 Surface and Volume Properties
  Accessible surface: 744.074  Positive charged surface: 334.513  Negative charged surface: 409.561  Volume: 409.25
  Hydrophobic surface: 473.888  Hydrophilic surface: 270.186
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.