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CHEMDIV-ZINC00246427

 MMsINC code: MMs00845783
Type: Neutral
Formula: C16H24N2O2S
SMILES:   s1cccc1CC(=O)NC(CC)(C(=O)NC1CCCC1)C
InChI:   InChI=1/C16H24N2O2S/c1-3-16(2,15(20)17-12-7-4-5-8-12)18-14(19)11-13-9-6-10-21-13/h6,9-10,12H,3-5,7-8,11H2,1-2H3,(H,17,20)(H,18,19)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=68.6697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.446 g/mol  logS: -3.38383  SlogP: 2.63427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112317  Sterimol/B1: 2.53254  Sterimol/B2: 4.15869  Sterimol/B3: 5.09859
  Sterimol/B4: 5.74328  Sterimol/L: 16.2086 
 
 Surface and Volume Properties
  Accessible surface: 560.074  Positive charged surface: 353.44  Negative charged surface: 206.634  Volume: 306.25
  Hydrophobic surface: 485.492  Hydrophilic surface: 74.582
 
 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.