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ENAMINE-ZINC03346651

 MMsINC code: MMs01386775
Type: Neutral
Formula: C22H22N4O8S
SMILES:   S(=O)(=O)(NCc1ccccc1)c1cc(C(OCC(=O)C=2C(=O)N(C)C(=O)N(C)C=2N
)=O)c(O)cc1
InChI:   InChI=1/C22H22N4O8S/c1-25-19(23)18(20(29)26(2)22(25)31)17(28)12-34-21(30)15-10-14(8-9-16(15)27)35(32,33)24-11-13-6-4-3-5-7-13/h3-10,24,27H,11-12,23H2,1-2H3

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Potential Energy
Epot(MMFF94)=45.5049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.504 g/mol  logS: -4.00813  SlogP: 0.5571  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0622222  Sterimol/B1: 2.66562  Sterimol/B2: 3.67111  Sterimol/B3: 5.63822
  Sterimol/B4: 9.79003  Sterimol/L: 20.2259 
 
 Surface and Volume Properties
  Accessible surface: 766.306  Positive charged surface: 484.551  Negative charged surface: 281.755  Volume: 423.75
  Hydrophobic surface: 470.219  Hydrophilic surface: 296.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.