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ENAMINE-ZINC03286573

 MMsINC code: MMs01350789
Type: Neutral
Formula: C18H25N3O5S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc2nc(n(c2cc1)CCCC)CCC(O)=O
InChI:   InChI=1/C18H25N3O5S/c1-2-3-8-21-16-5-4-14(27(24,25)20-9-11-26-12-10-20)13-15(16)19-17(21)6-7-18(22)23/h4-5,13H,2-3,6-12H2,1H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=37.145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.48 g/mol  logS: -2.69244  SlogP: 2.14087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044598  Sterimol/B1: 2.1846  Sterimol/B2: 3.50307  Sterimol/B3: 3.95501
  Sterimol/B4: 8.11493  Sterimol/L: 17.295 
 
 Surface and Volume Properties
  Accessible surface: 646.871  Positive charged surface: 440.287  Negative charged surface: 206.584  Volume: 360.75
  Hydrophobic surface: 435.146  Hydrophilic surface: 211.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs01350790
ENAMINE-ZINC03286573