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PUBCHEM-ZINC06040070

 MMsINC code: MMs03508678
Type: Neutral
Formula: C19H30N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)CCCCC)C(C)(C)C
InChI:   InChI=1/C19H30N2O2S/c1-5-6-7-8-15(22)21-18-16(17(20)23)13-10-9-12(19(2,3)4)11-14(13)24-18/h12H,5-11H2,1-4H3,(H2,20,23)(H,21,22)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=71.0252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.527 g/mol  logS: -6.70858  SlogP: 4.51674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291199  Sterimol/B1: 3.35641  Sterimol/B2: 3.38118  Sterimol/B3: 3.43597
  Sterimol/B4: 7.42623  Sterimol/L: 20.0818 
 
 Surface and Volume Properties
  Accessible surface: 640.008  Positive charged surface: 453.878  Negative charged surface: 186.129  Volume: 355.375
  Hydrophobic surface: 438.624  Hydrophilic surface: 201.384
 
 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.