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IFLAB-ZINC04338636

 MMsINC code: MMs02043492
Type: Neutral
Formula: C19H27N3O6S
SMILES:   S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NC1CCCC1)c1ccc(OC)cc1
InChI:   InChI=1/C19H27N3O6S/c1-27-15-7-9-16(10-8-15)29(25,26)22-11-4-12-28-17(22)13-20-18(23)19(24)21-14-5-2-3-6-14/h7-10,14,17H,2-6,11-13H2,1H3,(H,20,23)(H,21,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.506 g/mol  logS: -3.02386  SlogP: 0.6073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855393  Sterimol/B1: 2.14404  Sterimol/B2: 3.32328  Sterimol/B3: 4.58779
  Sterimol/B4: 10.7316  Sterimol/L: 18.0437 
 
 Surface and Volume Properties
  Accessible surface: 680.193  Positive charged surface: 494.633  Negative charged surface: 185.56  Volume: 382.5
  Hydrophobic surface: 563.096  Hydrophilic surface: 117.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.