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PUBCHEM-ZINC05719048

 MMsINC code: MMs03357648
Type: Neutral
Formula: C16H24N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)CC(C)C)CC
InChI:   InChI=1/C16H24N2O2S/c1-4-10-5-6-11-12(8-10)21-16(14(11)15(17)20)18-13(19)7-9(2)3/h9-10H,4-8H2,1-3H3,(H2,17,20)(H,18,19)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=52.3195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.446 g/mol  logS: -5.16292  SlogP: 3.34644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352483  Sterimol/B1: 2.04302  Sterimol/B2: 3.24559  Sterimol/B3: 3.3212
  Sterimol/B4: 8.69637  Sterimol/L: 16.545 
 
 Surface and Volume Properties
  Accessible surface: 566.427  Positive charged surface: 397.54  Negative charged surface: 168.887  Volume: 303.125
  Hydrophobic surface: 384.486  Hydrophilic surface: 181.941
 
 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.