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COMGENEX-ZINC04156040

 MMsINC code: MMs01129504
Type: Neutral
Formula: C17H23N3O5S2
SMILES:   S(CCCC(OCC)=O)c1ncc(n1Cc1ccc(S(=O)(=O)N)cc1)CO
InChI:   InChI=1/C17H23N3O5S2/c1-2-25-16(22)4-3-9-26-17-19-10-14(12-21)20(17)11-13-5-7-15(8-6-13)27(18,23)24/h5-8,10,21H,2-4,9,11-12H2,1H3,(H2,18,23,24)

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Potential Energy
Epot(MMFF94)=19.2071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.519 g/mol  logS: -4.24377  SlogP: 2.0393  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0374041  Sterimol/B1: 3.25726  Sterimol/B2: 4.4429  Sterimol/B3: 5.69507
  Sterimol/B4: 7.26807  Sterimol/L: 19.2687 
 
 Surface and Volume Properties
  Accessible surface: 687.323  Positive charged surface: 453.839  Negative charged surface: 233.484  Volume: 364.25
  Hydrophobic surface: 389.516  Hydrophilic surface: 297.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01129505
COMGENEX-ZINC04156040