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ENAMINE-ZINC03344432

 MMsINC code: MMs01385223
Type: Neutral
Formula: C23H19N3O5S2
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N)ccc2)cc1)C
InChI:   InChI=1/C23H19N3O5S2/c1-14-5-10-19-20(11-14)32-22(26-19)15-6-8-17(9-7-15)25-21(27)13-31-23(28)16-3-2-4-18(12-16)33(24,29)30/h2-12H,13H2,1H3,(H,25,27)(H2,24,29,30)

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Potential Energy
Epot(MMFF94)=83.6365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.553 g/mol  logS: -7.83434  SlogP: 3.71462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00965457  Sterimol/B1: 2.84238  Sterimol/B2: 3.40521  Sterimol/B3: 3.87895
  Sterimol/B4: 6.28929  Sterimol/L: 25.6173 
 
 Surface and Volume Properties
  Accessible surface: 782.545  Positive charged surface: 411.073  Negative charged surface: 371.472  Volume: 417.125
  Hydrophobic surface: 541.36  Hydrophilic surface: 241.185
 
 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


MMs01385224
ENAMINE-ZINC03344432