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IBS-ZINC02404686

 MMsINC code: MMs01853076
Type: Neutral
Formula: C17H22N4O3S
SMILES:   s1c(nnc1NC(=O)CCC(=O)NCc1ccccc1OC)CCC
InChI:   InChI=1/C17H22N4O3S/c1-3-6-16-20-21-17(25-16)19-15(23)10-9-14(22)18-11-12-7-4-5-8-13(12)24-2/h4-5,7-8H,3,6,9-11H2,1-2H3,(H,18,22)(H,19,21,23)

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Potential Energy
Epot(MMFF94)=42.9682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.454 g/mol  logS: -3.98915  SlogP: 2.80067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383914  Sterimol/B1: 2.85521  Sterimol/B2: 4.20814  Sterimol/B3: 4.9957
  Sterimol/B4: 5.19697  Sterimol/L: 21.8855 
 
 Surface and Volume Properties
  Accessible surface: 674.963  Positive charged surface: 453.17  Negative charged surface: 221.793  Volume: 339.875
  Hydrophobic surface: 501.517  Hydrophilic surface: 173.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.