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ENAMINE-ZINC03487234

 MMsINC code: MMs01469113
Type: Neutral
Formula: C25H25FN2O5S
SMILES:   S(=O)(=O)(N(C)c1ccc(cc1)C)c1cc(ccc1)C(OCC(=O)NC(C)c1ccc(F)cc
1)=O
InChI:   InChI=1/C25H25FN2O5S/c1-17-7-13-22(14-8-17)28(3)34(31,32)23-6-4-5-20(15-23)25(30)33-16-24(29)27-18(2)19-9-11-21(26)12-10-19/h4-15,18H,16H2,1-3H3,(H,27,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.548 g/mol  logS: -6.54061  SlogP: 4.08892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414644  Sterimol/B1: 1.969  Sterimol/B2: 3.73714  Sterimol/B3: 4.63595
  Sterimol/B4: 10.8781  Sterimol/L: 20.8392 
 
 Surface and Volume Properties
  Accessible surface: 791.87  Positive charged surface: 453.706  Negative charged surface: 338.164  Volume: 442.375
  Hydrophobic surface: 647.056  Hydrophilic surface: 144.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.