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CHEMDIV-ZINC05057960

 MMsINC code: MMs00985181
Type: Neutral
Formula: C23H26N2O3S
SMILES:   S(=O)(Cc1nc(oc1C)-c1cc(ccc1)C)CC(=O)NCCc1ccc(cc1)C
InChI:   InChI=1/C23H26N2O3S/c1-16-7-9-19(10-8-16)11-12-24-22(26)15-29(27)14-21-18(3)28-23(25-21)20-6-4-5-17(2)13-20/h4-10,13H,11-12,14-15H2,1-3H3,(H,24,26)/t29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.538 g/mol  logS: -6.53537  SlogP: 4.14083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352632  Sterimol/B1: 2.51574  Sterimol/B2: 3.20336  Sterimol/B3: 5.21704
  Sterimol/B4: 7.34374  Sterimol/L: 24.7151 
 
 Surface and Volume Properties
  Accessible surface: 765.885  Positive charged surface: 483.719  Negative charged surface: 282.166  Volume: 402.875
  Hydrophobic surface: 663.824  Hydrophilic surface: 102.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.