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PUBCHEM-ZINC05469603

 MMsINC code: MMs03278844
Type: Neutral
Formula: C16H22N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)C1CC1)CCC
InChI:   InChI=1/C16H22N2O2S/c1-2-3-9-4-7-11-12(8-9)21-16(13(11)14(17)19)18-15(20)10-5-6-10/h9-10H,2-8H2,1H3,(H2,17,19)(H,18,20)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=53.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.43 g/mol  logS: -4.74743  SlogP: 3.10044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368104  Sterimol/B1: 2.79749  Sterimol/B2: 3.27409  Sterimol/B3: 3.46756
  Sterimol/B4: 7.56924  Sterimol/L: 17.0626 
 
 Surface and Volume Properties
  Accessible surface: 565.528  Positive charged surface: 384.559  Negative charged surface: 180.969  Volume: 297.875
  Hydrophobic surface: 373.71  Hydrophilic surface: 191.818
 
 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.