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ENAMINE-ZINC06882297

 MMsINC code: MMs01710927
Type: Neutral
Formula: C21H26N2O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C21H26N2O3S/c1-17(9-10-18-7-3-2-4-8-18)22-21(24)19-11-13-20(14-12-19)27(25,26)23-15-5-6-16-23/h2-4,7-8,11-14,17H,5-6,9-10,15-16H2,1H3,(H,22,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.516 g/mol  logS: -4.3553  SlogP: 3.22217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062107  Sterimol/B1: 2.17592  Sterimol/B2: 2.62643  Sterimol/B3: 6.2413
  Sterimol/B4: 8.26332  Sterimol/L: 19.4403 
 
 Surface and Volume Properties
  Accessible surface: 679.226  Positive charged surface: 415.773  Negative charged surface: 263.453  Volume: 373.5
  Hydrophobic surface: 568.184  Hydrophilic surface: 111.042
 
 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.