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ENAMINE-ZINC05557625

 MMsINC code: MMs01621426
Type: Neutral
Formula: C21H26N2O3S
SMILES:   S(=O)(=O)(N1CCCCCC1)c1cc(ccc1)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C21H26N2O3S/c1-17(18-10-5-4-6-11-18)22-21(24)19-12-9-13-20(16-19)27(25,26)23-14-7-2-3-8-15-23/h4-6,9-13,16-17H,2-3,7-8,14-15H2,1H3,(H,22,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.516 g/mol  logS: -4.4956  SlogP: 3.8378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667642  Sterimol/B1: 2.15826  Sterimol/B2: 3.67074  Sterimol/B3: 6.19991
  Sterimol/B4: 6.23312  Sterimol/L: 19.0211 
 
 Surface and Volume Properties
  Accessible surface: 651.502  Positive charged surface: 388.329  Negative charged surface: 263.173  Volume: 370.875
  Hydrophobic surface: 549.709  Hydrophilic surface: 101.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.