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PUBCHEM-ZINC02762069

 MMsINC code: MMs02918867
Type: Neutral
Formula: C19H28N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)C1CCC1)C(CC)(C)C
InChI:   InChI=1/C19H28N2O2S/c1-4-19(2,3)12-8-9-13-14(10-12)24-18(15(13)16(20)22)21-17(23)11-6-5-7-11/h11-12H,4-10H2,1-3H3,(H2,20,22)(H,21,23)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=92.5387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.511 g/mol  logS: -6.29309  SlogP: 4.12664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488034  Sterimol/B1: 2.5034  Sterimol/B2: 3.09509  Sterimol/B3: 3.69066
  Sterimol/B4: 8.27997  Sterimol/L: 16.8089 
 
 Surface and Volume Properties
  Accessible surface: 601.728  Positive charged surface: 282.879  Negative charged surface: 151.625  Volume: 342.25
  Hydrophobic surface: 430.036  Hydrophilic surface: 171.692
 
 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.