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NIH-ZINC06550663

 MMsINC code: MMs02540176
Type: Neutral
Formula: C24H37N3O6S
SMILES:   S(=O)(=O)(NCC(=O)N(CC1OCCC1)C(CC)C(=O)NC1CCCCC1)c1ccc(OC)cc1
InChI:   InChI=1/C24H37N3O6S/c1-3-22(24(29)26-18-8-5-4-6-9-18)27(17-20-10-7-15-33-20)23(28)16-25-34(30,31)21-13-11-19(32-2)12-14-21/h11-14,18,20,22,25H,3-10,15-17H2,1-2H3,(H,26,29)/t20-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.641 g/mol  logS: -4.20753  SlogP: 2.2086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694292  Sterimol/B1: 2.57448  Sterimol/B2: 3.96636  Sterimol/B3: 6.19362
  Sterimol/B4: 8.4983  Sterimol/L: 21.0929 
 
 Surface and Volume Properties
  Accessible surface: 770.187  Positive charged surface: 550.683  Negative charged surface: 219.504  Volume: 468
  Hydrophobic surface: 620.707  Hydrophilic surface: 149.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.