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PUBCHEM-ZINC06322534

 MMsINC code: MMs03674527
Type: Neutral
Formula: C16H24N2O3S
SMILES:   s1cccc1C(=O)NC(C(=O)NC1CCCCCCC1)CO
InChI:   InChI=1/C16H24N2O3S/c19-11-13(18-16(21)14-9-6-10-22-14)15(20)17-12-7-4-2-1-3-5-8-12/h6,9-10,12-13,19H,1-5,7-8,11H2,(H,17,20)(H,18,21)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=100.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.445 g/mol  logS: -3.80929  SlogP: 2.0679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935734  Sterimol/B1: 3.18866  Sterimol/B2: 3.91063  Sterimol/B3: 4.17555
  Sterimol/B4: 5.90532  Sterimol/L: 16.6938 
 
 Surface and Volume Properties
  Accessible surface: 574.786  Positive charged surface: 359.225  Negative charged surface: 215.561  Volume: 307.25
  Hydrophobic surface: 463.791  Hydrophilic surface: 110.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.