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ASINEX-ZINC01333820

 MMsINC code: MMs00238357
Type: Neutral
Formula: C22H26N2O2S
SMILES:   s1cccc1CC(=O)N(C(C(=O)NC1CCCC1)c1ccccc1)C1CC1
InChI:   InChI=1/C22H26N2O2S/c25-20(15-19-11-6-14-27-19)24(18-12-13-18)21(16-7-2-1-3-8-16)22(26)23-17-9-4-5-10-17/h1-3,6-8,11,14,17-18,21H,4-5,9-10,12-13,15H2,(H,23,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.528 g/mol  logS: -4.74193  SlogP: 4.17717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110194  Sterimol/B1: 2.3943  Sterimol/B2: 3.45842  Sterimol/B3: 4.07047
  Sterimol/B4: 10.2214  Sterimol/L: 14.7925 
 
 Surface and Volume Properties
  Accessible surface: 651.082  Positive charged surface: 407.394  Negative charged surface: 243.688  Volume: 377.375
  Hydrophobic surface: 598.05  Hydrophilic surface: 53.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.