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PUBCHEM-ZINC06563274

 MMsINC code: MMs03797266
Type: Neutral
Formula: C15H23N3O3S
SMILES:   s1ccnc1NC(=O)CN(CC1OCCC1)C(=O)C(C)(C)C
InChI:   InChI=1/C15H23N3O3S/c1-15(2,3)13(20)18(9-11-5-4-7-21-11)10-12(19)17-14-16-6-8-22-14/h6,8,11H,4-5,7,9-10H2,1-3H3,(H,16,17,19)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.433 g/mol  logS: -2.43261  SlogP: 2.1353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105493  Sterimol/B1: 2.32989  Sterimol/B2: 2.516  Sterimol/B3: 4.506
  Sterimol/B4: 8.32392  Sterimol/L: 15.7089 
 
 Surface and Volume Properties
  Accessible surface: 560.193  Positive charged surface: 396.791  Negative charged surface: 163.403  Volume: 306.25
  Hydrophobic surface: 436.657  Hydrophilic surface: 123.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.