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CHEMDIV-ZINC00260975

 MMsINC code: MMs00847440
Type: Neutral
Formula: C16H26N2O3S
SMILES:   S(=O)(=O)(N1CCC(N(C(C)C)C)CC1)c1ccc(OC)cc1
InChI:   InChI=1/C16H26N2O3S/c1-13(2)17(3)14-9-11-18(12-10-14)22(19,20)16-7-5-15(21-4)6-8-16/h5-8,13-14H,9-12H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.461 g/mol  logS: -2.45351  SlogP: 2.1885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817417  Sterimol/B1: 3.46325  Sterimol/B2: 3.97232  Sterimol/B3: 4.5665
  Sterimol/B4: 4.60801  Sterimol/L: 17.6115 
 
 Surface and Volume Properties
  Accessible surface: 562.173  Positive charged surface: 398.848  Negative charged surface: 163.325  Volume: 316
  Hydrophobic surface: 457.529  Hydrophilic surface: 104.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00847441
CHEMDIV-ZINC00260975