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PUBCHEM-ZINC06594040

 MMsINC code: MMs03812470
Type: Neutral
Formula: C19H30N2O3S
SMILES:   S1CCC(=O)N(CCCN(CC)CC)C1c1cc(OC)c(OC)cc1
InChI:   InChI=1/C19H30N2O3S/c1-5-20(6-2)11-7-12-21-18(22)10-13-25-19(21)15-8-9-16(23-3)17(14-15)24-4/h8-9,14,19H,5-7,10-13H2,1-4H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.526 g/mol  logS: -3.18323  SlogP: 3.4953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270531  Sterimol/B1: 2.13139  Sterimol/B2: 4.63914  Sterimol/B3: 7.2072
  Sterimol/B4: 7.50749  Sterimol/L: 14.1768 
 
 Surface and Volume Properties
  Accessible surface: 654.732  Positive charged surface: 505.276  Negative charged surface: 149.456  Volume: 368.625
  Hydrophobic surface: 531.695  Hydrophilic surface: 123.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03812471
PUBCHEM-ZINC06594040