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ENAMINE-ZINC05061840

 MMsINC code: MMs01580665
Type: Neutral
Formula: C22H22N2O3S
SMILES:   s1cccc1C(NC(=O)COC(=O)c1c2CCCCc2nc2c1cccc2)C
InChI:   InChI=1/C22H22N2O3S/c1-14(19-11-6-12-28-19)23-20(25)13-27-22(26)21-15-7-2-4-9-17(15)24-18-10-5-3-8-16(18)21/h2,4,6-7,9,11-12,14H,3,5,8,10,13H2,1H3,(H,23,25)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.495 g/mol  logS: -5.51831  SlogP: 4.30474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512403  Sterimol/B1: 2.24533  Sterimol/B2: 4.46536  Sterimol/B3: 5.22733
  Sterimol/B4: 7.65782  Sterimol/L: 17.8353 
 
 Surface and Volume Properties
  Accessible surface: 677.656  Positive charged surface: 395.4  Negative charged surface: 277.784  Volume: 373.125
  Hydrophobic surface: 570.72  Hydrophilic surface: 106.936
 
 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.