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ENAMINE-ZINC03293475

 MMsINC code: MMs01354594
Type: Neutral
Formula: C19H24N2O6S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNCC(O)COCc1cc2OCOc2cc1
InChI:   InChI=1/C19H24N2O6S/c20-28(23,24)17-4-1-14(2-5-17)7-8-21-10-16(22)12-25-11-15-3-6-18-19(9-15)27-13-26-18/h1-6,9,16,21-22H,7-8,10-13H2,(H2,20,23,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.475 g/mol  logS: -3.07656  SlogP: 1.03887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227672  Sterimol/B1: 2.73447  Sterimol/B2: 3.0576  Sterimol/B3: 4.51069
  Sterimol/B4: 4.71243  Sterimol/L: 24.5373 
 
 Surface and Volume Properties
  Accessible surface: 716.35  Positive charged surface: 466.98  Negative charged surface: 249.37  Volume: 368.25
  Hydrophobic surface: 462.639  Hydrophilic surface: 253.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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


MMs01354595
ENAMINE-ZINC03293475