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PUBCHEM-ZINC00246511

 MMsINC code: MMs02645199
Type: Neutral
Formula: C17H26N2O2S
SMILES:   s1cccc1CC(=O)NC(CC)(C(=O)NC1CCCCC1)C
InChI:   InChI=1/C17H26N2O2S/c1-3-17(2,16(21)18-13-8-5-4-6-9-13)19-15(20)12-14-10-7-11-22-14/h7,10-11,13H,3-6,8-9,12H2,1-2H3,(H,18,21)(H,19,20)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=62.1585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.473 g/mol  logS: -3.89905  SlogP: 3.02437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107159  Sterimol/B1: 2.40634  Sterimol/B2: 2.63006  Sterimol/B3: 5.57688
  Sterimol/B4: 6.86565  Sterimol/L: 17.4579 
 
 Surface and Volume Properties
  Accessible surface: 590.496  Positive charged surface: 384.144  Negative charged surface: 206.352  Volume: 322.25
  Hydrophobic surface: 514.542  Hydrophilic surface: 75.954
 
 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.