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ENAMINE-ZINC05689846

 MMsINC code: MMs01633993
Type: Neutral
Formula: C21H21N3O3S
SMILES:   S(=O)(=O)(N)c1ccc(NC(=O)C(Nc2ccc(cc2)-c2ccccc2)C)cc1
InChI:   InChI=1/C21H21N3O3S/c1-15(21(25)24-19-11-13-20(14-12-19)28(22,26)27)23-18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-15,23H,1H3,(H,24,25)(H2,22,26,27)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.483 g/mol  logS: -6.15797  SlogP: 3.4401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383439  Sterimol/B1: 2.23263  Sterimol/B2: 2.51564  Sterimol/B3: 5.14497
  Sterimol/B4: 6.42314  Sterimol/L: 22.1443 
 
 Surface and Volume Properties
  Accessible surface: 676.116  Positive charged surface: 345.416  Negative charged surface: 318.96  Volume: 364.625
  Hydrophobic surface: 478.745  Hydrophilic surface: 197.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs01633994
ENAMINE-ZINC05689846