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PUBCHEM-ZINC05494269

 MMsINC code: MMs03285953
Type: Neutral
Formula: C20H27N3O4S
SMILES:   S(=O)(=O)(NC1CC2N(CC1)C(=O)N(C1CCCCC1)C2=O)Cc1ccccc1
InChI:   InChI=1/C20H27N3O4S/c24-19-18-13-16(21-28(26,27)14-15-7-3-1-4-8-15)11-12-22(18)20(25)23(19)17-9-5-2-6-10-17/h1,3-4,7-8,16-18,21H,2,5-6,9-14H2/t16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.519 g/mol  logS: -3.52838  SlogP: 2.5003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053258  Sterimol/B1: 2.91723  Sterimol/B2: 3.5087  Sterimol/B3: 4.20324
  Sterimol/B4: 4.70461  Sterimol/L: 20.8254 
 
 Surface and Volume Properties
  Accessible surface: 656.208  Positive charged surface: 430.937  Negative charged surface: 225.271  Volume: 370.375
  Hydrophobic surface: 526.11  Hydrophilic surface: 130.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.