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PUBCHEM-ZINC04513437

 MMsINC code: MMs03127015
Type: Neutral
Formula: C18H31N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)CCCCCC)CCC(C)C)C
InChI:   InChI=1/C18H31N3O2S/c1-5-6-7-8-9-17(23)21(11-10-14(2)3)13-16(22)20-18-19-12-15(4)24-18/h12,14H,5-11,13H2,1-4H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=43.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.531 g/mol  logS: -5.26774  SlogP: 4.23512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645736  Sterimol/B1: 2.40809  Sterimol/B2: 3.71219  Sterimol/B3: 4.06963
  Sterimol/B4: 11.3617  Sterimol/L: 19.6456 
 
 Surface and Volume Properties
  Accessible surface: 691.624  Positive charged surface: 496.755  Negative charged surface: 194.868  Volume: 365.5
  Hydrophobic surface: 540.528  Hydrophilic surface: 151.096
 
 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.