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ENAMINE-ZINC03202189

 MMsINC code: MMs01304687
Type: Neutral
Formula: C21H27N3O4S
SMILES:   S(=O)(=O)(NC(=O)NC(C(N1CCOCC1)c1ccccc1)C)c1ccc(cc1)C
InChI:   InChI=1/C21H27N3O4S/c1-16-8-10-19(11-9-16)29(26,27)23-21(25)22-17(2)20(18-6-4-3-5-7-18)24-12-14-28-15-13-24/h3-11,17,20H,12-15H2,1-2H3,(H2,22,23,25)/t17-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.53 g/mol  logS: -4.40968  SlogP: 2.54042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14603  Sterimol/B1: 4.02139  Sterimol/B2: 4.45062  Sterimol/B3: 4.85804
  Sterimol/B4: 7.07724  Sterimol/L: 17.0638 
 
 Surface and Volume Properties
  Accessible surface: 657.347  Positive charged surface: 418.536  Negative charged surface: 238.81  Volume: 387.875
  Hydrophobic surface: 530.563  Hydrophilic surface: 126.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01304688
ENAMINE-ZINC03202189