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ASINEX-ZINC01359306

 MMsINC code: MMs00245522
Type: Neutral
Formula: C22H24N2O3S
SMILES:   s1cccc1C(=O)N(CC1=Cc2cc(ccc2NC1=O)CC)CC1OCCC1
InChI:   InChI=1/C22H24N2O3S/c1-2-15-7-8-19-16(11-15)12-17(21(25)23-19)13-24(14-18-5-3-9-27-18)22(26)20-6-4-10-28-20/h4,6-8,10-12,18H,2-3,5,9,13-14H2,1H3,(H,23,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.511 g/mol  logS: -5.55009  SlogP: 3.96737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698798  Sterimol/B1: 3.0932  Sterimol/B2: 4.2683  Sterimol/B3: 5.52304
  Sterimol/B4: 6.12352  Sterimol/L: 17.0505 
 
 Surface and Volume Properties
  Accessible surface: 652.312  Positive charged surface: 424.196  Negative charged surface: 228.116  Volume: 375.875
  Hydrophobic surface: 540.69  Hydrophilic surface: 111.622
 
 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.