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ENAMINE-ZINC03545525

 MMsINC code: MMs01500609
Type: Neutral
Formula: C25H25FN2O5S
SMILES:   S(=O)(=O)(N(CC)c1ccccc1)c1ccc(cc1)C(OCC(=O)NC(C)c1ccc(F)cc1)
=O
InChI:   InChI=1/C25H25FN2O5S/c1-3-28(22-7-5-4-6-8-22)34(31,32)23-15-11-20(12-16-23)25(30)33-17-24(29)27-18(2)19-9-13-21(26)14-10-19/h4-16,18H,3,17H2,1-2H3,(H,27,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.548 g/mol  logS: -6.3939  SlogP: 4.1706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529333  Sterimol/B1: 2.45939  Sterimol/B2: 2.93111  Sterimol/B3: 5.55971
  Sterimol/B4: 6.81107  Sterimol/L: 23.1343 
 
 Surface and Volume Properties
  Accessible surface: 769.595  Positive charged surface: 414.046  Negative charged surface: 355.549  Volume: 438.25
  Hydrophobic surface: 597.347  Hydrophilic surface: 172.248
 
 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.