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PUBCHEM-ZINC05476579

 MMsINC code: MMs03280251
Type: Neutral
Formula: C15H22N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)C(C)C)CC
InChI:   InChI=1/C15H22N2O2S/c1-4-9-5-6-10-11(7-9)20-15(12(10)13(16)18)17-14(19)8(2)3/h8-9H,4-7H2,1-3H3,(H2,16,18)(H,17,19)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=47.5522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.419 g/mol  logS: -4.33425  SlogP: 2.95634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402677  Sterimol/B1: 2.30486  Sterimol/B2: 3.26788  Sterimol/B3: 3.47025
  Sterimol/B4: 7.69419  Sterimol/L: 15.7562 
 
 Surface and Volume Properties
  Accessible surface: 536.441  Positive charged surface: 366.721  Negative charged surface: 169.72  Volume: 285.875
  Hydrophobic surface: 355.465  Hydrophilic surface: 180.976
 
 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.