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PUBCHEM-ZINC02085784

 MMsINC code: MMs02871304
Type: Neutral
Formula: C19H30N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)CCCC)C(CC)(C)C
InChI:   InChI=1/C19H30N2O2S/c1-5-7-8-15(22)21-18-16(17(20)23)13-10-9-12(11-14(13)24-18)19(3,4)6-2/h12H,5-11H2,1-4H3,(H2,20,23)(H,21,22)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=78.9876 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: 0.0351146  Sterimol/B1: 2.7832  Sterimol/B2: 3.36516  Sterimol/B3: 3.60285
  Sterimol/B4: 8.39755  Sterimol/L: 19.0504 
 
 Surface and Volume Properties
  Accessible surface: 628.464  Positive charged surface: 436.606  Negative charged surface: 191.858  Volume: 353.875
  Hydrophobic surface: 423.049  Hydrophilic surface: 205.415
 
 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.