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CHEMDIV-ZINC00220675

 MMsINC code: MMs00843399
Type: Neutral
Formula: C16H24N2O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCc1cc(OC)ccc1)CC
InChI:   InChI=1/C16H24N2O4S/c1-3-23(20,21)18-9-5-7-14(12-18)16(19)17-11-13-6-4-8-15(10-13)22-2/h4,6,8,10,14H,3,5,7,9,11-12H2,1-2H3,(H,17,19)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.444 g/mol  logS: -2.1015  SlogP: 1.6395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419383  Sterimol/B1: 3.2805  Sterimol/B2: 3.51044  Sterimol/B3: 3.55495
  Sterimol/B4: 5.65602  Sterimol/L: 19.3159 
 
 Surface and Volume Properties
  Accessible surface: 603.376  Positive charged surface: 419.761  Negative charged surface: 183.615  Volume: 320.75
  Hydrophobic surface: 477.283  Hydrophilic surface: 126.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.