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ASINEX-ZINC05018984

 MMsINC code: MMs00437526
Type: Neutral
Formula: C23H27N3O3S
SMILES:   S(C)c1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)NCCN1CCOCC1
InChI:   InChI=1/C23H27N3O3S/c1-30-20-9-7-18(8-10-20)17-21(25-22(27)19-5-3-2-4-6-19)23(28)24-11-12-26-13-15-29-16-14-26/h2-10,17H,11-16H2,1H3,(H,24,28)(H,25,27)/b21-17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.553 g/mol  logS: -5.25362  SlogP: 2.6278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030306  Sterimol/B1: 3.22478  Sterimol/B2: 3.26689  Sterimol/B3: 3.70754
  Sterimol/B4: 9.48177  Sterimol/L: 20.7923 
 
 Surface and Volume Properties
  Accessible surface: 726.297  Positive charged surface: 463.847  Negative charged surface: 262.451  Volume: 411.75
  Hydrophobic surface: 607.181  Hydrophilic surface: 119.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00437527
ASINEX-ZINC05018984