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PUBCHEM-ZINC05458347

 MMsINC code: MMs03275749
Type: Neutral
Formula: C17H26N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)CCCC)CCC
InChI:   InChI=1/C17H26N2O2S/c1-3-5-7-14(20)19-17-15(16(18)21)12-9-8-11(6-4-2)10-13(12)22-17/h11H,3-10H2,1-2H3,(H2,18,21)(H,19,20)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=43.0321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.473 g/mol  logS: -5.67814  SlogP: 3.88064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247923  Sterimol/B1: 2.833  Sterimol/B2: 2.94788  Sterimol/B3: 3.55285
  Sterimol/B4: 8.4718  Sterimol/L: 19.124 
 
 Surface and Volume Properties
  Accessible surface: 612.153  Positive charged surface: 442.642  Negative charged surface: 169.51  Volume: 321.625
  Hydrophobic surface: 436.366  Hydrophilic surface: 175.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.