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ENAMINE-ZINC06552848

 MMsINC code: MMs01672659
Type: Neutral
Formula: C19H28N2O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)CC1OCCCC1)c1cc2OCCCOc2cc1
InChI:   InChI=1/C19H28N2O5S/c22-27(23,17-5-6-18-19(14-17)26-13-3-12-25-18)21-9-7-20(8-10-21)15-16-4-1-2-11-24-16/h5-6,14,16H,1-4,7-13,15H2/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.508 g/mol  logS: -2.69333  SlogP: 1.7233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591468  Sterimol/B1: 3.03085  Sterimol/B2: 3.47838  Sterimol/B3: 5.14159
  Sterimol/B4: 6.20321  Sterimol/L: 19.2576 
 
 Surface and Volume Properties
  Accessible surface: 647.604  Positive charged surface: 502.463  Negative charged surface: 145.14  Volume: 366.375
  Hydrophobic surface: 565.327  Hydrophilic surface: 82.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs01672660
ENAMINE-ZINC06552848