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PUBCHEM-ZINC05916321

 MMsINC code: MMs03442637
Type: Neutral
Formula: C17H26N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)CC)C(CC)(C)C
InChI:   InChI=1/C17H26N2O2S/c1-5-13(20)19-16-14(15(18)21)11-8-7-10(9-12(11)22-16)17(3,4)6-2/h10H,5-9H2,1-4H3,(H2,18,21)(H,19,20)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=79.1047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.473 g/mol  logS: -5.67814  SlogP: 3.73654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473887  Sterimol/B1: 2.13746  Sterimol/B2: 3.37957  Sterimol/B3: 3.468
  Sterimol/B4: 8.04975  Sterimol/L: 16.8192 
 
 Surface and Volume Properties
  Accessible surface: 572.022  Positive charged surface: 388.682  Negative charged surface: 183.34  Volume: 318.25
  Hydrophobic surface: 367.231  Hydrophilic surface: 204.791
 
 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.