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PUBCHEM-ZINC04561543

 MMsINC code: MMs03134338
Type: Neutral
Formula: C15H25N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)CC(C)(C)C)CCC)C
InChI:   InChI=1/C15H25N3O2S/c1-6-7-18(13(20)8-15(3,4)5)10-12(19)17-14-16-9-11(2)21-14/h9H,6-8,10H2,1-5H3,(H,16,17,19)

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Potential Energy
Epot(MMFF94)=64.9577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.45 g/mol  logS: -3.72208  SlogP: 3.06482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860801  Sterimol/B1: 2.16757  Sterimol/B2: 2.67309  Sterimol/B3: 4.57854
  Sterimol/B4: 9.3609  Sterimol/L: 16.4823 
 
 Surface and Volume Properties
  Accessible surface: 589.779  Positive charged surface: 406.491  Negative charged surface: 183.287  Volume: 309.875
  Hydrophobic surface: 443.232  Hydrophilic surface: 146.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.