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ENAMINE-ZINC03345982

 MMsINC code: MMs01386328
Type: Neutral
Formula: C22H17N3O5S2
SMILES:   s1c2c(nc1-c1ccccc1C(OCC(=O)Nc1ccc(S(=O)(=O)N)cc1)=O)cccc2
InChI:   InChI=1/C22H17N3O5S2/c23-32(28,29)15-11-9-14(10-12-15)24-20(26)13-30-22(27)17-6-2-1-5-16(17)21-25-18-7-3-4-8-19(18)31-21/h1-12H,13H2,(H,24,26)(H2,23,28,29)

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Potential Energy
Epot(MMFF94)=93.2206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.526 g/mol  logS: -7.36042  SlogP: 3.4062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233392  Sterimol/B1: 2.512  Sterimol/B2: 3.11223  Sterimol/B3: 3.92626
  Sterimol/B4: 10.5156  Sterimol/L: 20.2276 
 
 Surface and Volume Properties
  Accessible surface: 727.708  Positive charged surface: 382.167  Negative charged surface: 345.541  Volume: 395.5
  Hydrophobic surface: 514.687  Hydrophilic surface: 213.021
 
 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


MMs01386329
ENAMINE-ZINC03345982