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PUBCHEM-ZINC05902853

 MMsINC code: MMs03436866
Type: Neutral
Formula: C17H24N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)C1CC1)C(C)(C)C
InChI:   InChI=1/C17H24N2O2S/c1-17(2,3)10-6-7-11-12(8-10)22-16(13(11)14(18)20)19-15(21)9-4-5-9/h9-10H,4-8H2,1-3H3,(H2,18,20)(H,19,21)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=81.5245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.457 g/mol  logS: -5.26265  SlogP: 3.34644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554893  Sterimol/B1: 3.22519  Sterimol/B2: 3.87126  Sterimol/B3: 4.64113
  Sterimol/B4: 5.37099  Sterimol/L: 16.6364 
 
 Surface and Volume Properties
  Accessible surface: 570.051  Positive charged surface: 367.927  Negative charged surface: 202.124  Volume: 311.75
  Hydrophobic surface: 346.399  Hydrophilic surface: 223.652
 
 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.