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PUBCHEM-ZINC04455556

 MMsINC code: MMs03121761
Type: Neutral
Formula: C16H27N3O3S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CC(C)(C)C)CCCOCC
InChI:   InChI=1/C16H27N3O3S/c1-5-22-9-6-8-19(14(21)11-16(2,3)4)12-13(20)18-15-17-7-10-23-15/h7,10H,5-6,8-9,11-12H2,1-4H3,(H,17,18,20)

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Potential Energy
Epot(MMFF94)=70.1467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.476 g/mol  logS: -3.55133  SlogP: 2.773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894923  Sterimol/B1: 2.2335  Sterimol/B2: 3.32645  Sterimol/B3: 3.93178
  Sterimol/B4: 9.80578  Sterimol/L: 17.7899 
 
 Surface and Volume Properties
  Accessible surface: 644.178  Positive charged surface: 458.35  Negative charged surface: 185.828  Volume: 339.75
  Hydrophobic surface: 479.792  Hydrophilic surface: 164.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.