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ENAMINE-ZINC05867676

 MMsINC code: MMs01643870
Type: Neutral
Formula: C21H27N3O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(NC(=O)CNC(C)c2ccccc2)c(cc1)C
InChI:   InChI=1/C21H27N3O4S/c1-16-8-9-19(29(26,27)24-10-12-28-13-11-24)14-20(16)23-21(25)15-22-17(2)18-6-4-3-5-7-18/h3-9,14,17,22H,10-13,15H2,1-2H3,(H,23,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.53 g/mol  logS: -3.81453  SlogP: 2.40072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547903  Sterimol/B1: 2.13287  Sterimol/B2: 3.55309  Sterimol/B3: 4.42648
  Sterimol/B4: 10.6651  Sterimol/L: 17.3779 
 
 Surface and Volume Properties
  Accessible surface: 702.41  Positive charged surface: 462.667  Negative charged surface: 239.743  Volume: 392.375
  Hydrophobic surface: 575.091  Hydrophilic surface: 127.319
 
 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


MMs01643871
ENAMINE-ZINC05867676