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CHEMDIV-ZINC06797050

 MMsINC code: MMs01025541
Type: Neutral
Formula: C22H27N3O3S
SMILES:   S1CC(N(C(=O)Nc2ccccc2OC)C1c1ccccc1C)C(=O)NCCC
InChI:   InChI=1/C22H27N3O3S/c1-4-13-23-20(26)18-14-29-21(16-10-6-5-9-15(16)2)25(18)22(27)24-17-11-7-8-12-19(17)28-3/h5-12,18,21H,4,13-14H2,1-3H3,(H,23,26)(H,24,27)/t18-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.542 g/mol  logS: -5.3374  SlogP: 4.27342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132023  Sterimol/B1: 3.898  Sterimol/B2: 5.08513  Sterimol/B3: 6.13428
  Sterimol/B4: 6.99307  Sterimol/L: 16.248 
 
 Surface and Volume Properties
  Accessible surface: 693.94  Positive charged surface: 470.549  Negative charged surface: 223.391  Volume: 398
  Hydrophobic surface: 594.461  Hydrophilic surface: 99.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.