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PUBCHEM-ZINC01200069

 MMsINC code: MMs02786821
Type: Neutral
Formula: C20H30N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)C1CCCC1)C(CC)(C)C
InChI:   InChI=1/C20H30N2O2S/c1-4-20(2,3)13-9-10-14-15(11-13)25-19(16(14)17(21)23)22-18(24)12-7-5-6-8-12/h12-13H,4-11H2,1-3H3,(H2,21,23)(H,22,24)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=90.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.538 g/mol  logS: -6.80831  SlogP: 4.51674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436813  Sterimol/B1: 2.34626  Sterimol/B2: 2.82829  Sterimol/B3: 4.20243
  Sterimol/B4: 8.09781  Sterimol/L: 17.9794 
 
 Surface and Volume Properties
  Accessible surface: 629.453  Positive charged surface: 438.421  Negative charged surface: 191.032  Volume: 360.125
  Hydrophobic surface: 456.633  Hydrophilic surface: 172.82
 
 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.