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ASINEX-ZINC01378565

 MMsINC code: MMs00251688
Type: Neutral
Formula: C21H28N2O3S
SMILES:   S1CC(CC1=O)C(=O)N(CC(=O)NC1CCCCC1)c1cc(ccc1C)C
InChI:   InChI=1/C21H28N2O3S/c1-14-8-9-15(2)18(10-14)23(21(26)16-11-20(25)27-13-16)12-19(24)22-17-6-4-3-5-7-17/h8-10,16-17H,3-7,11-13H2,1-2H3,(H,22,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.532 g/mol  logS: -4.92551  SlogP: 3.36504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157667  Sterimol/B1: 2.30178  Sterimol/B2: 2.53781  Sterimol/B3: 7.20661
  Sterimol/B4: 9.25802  Sterimol/L: 16.1257 
 
 Surface and Volume Properties
  Accessible surface: 656.258  Positive charged surface: 421.874  Negative charged surface: 234.384  Volume: 377.375
  Hydrophobic surface: 507.208  Hydrophilic surface: 149.05
 
 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.