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ENAMINE-ZINC03488437

 MMsINC code: MMs01469718
Type: Neutral
Formula: C22H26N2O7S2
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)C(OC(=O)c1cc(S(=O)(=O)NC)ccc1
)C
InChI:   InChI=1/C22H26N2O7S2/c1-4-30-22(27)18-16-10-5-6-11-17(16)32-20(18)24-19(25)13(2)31-21(26)14-8-7-9-15(12-14)33(28,29)23-3/h7-9,12-13,23H,4-6,10-11H2,1-3H3,(H,24,25)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.589 g/mol  logS: -5.69099  SlogP: 2.89564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264017  Sterimol/B1: 2.49349  Sterimol/B2: 2.79995  Sterimol/B3: 4.94082
  Sterimol/B4: 10.3665  Sterimol/L: 21.0081 
 
 Surface and Volume Properties
  Accessible surface: 791.923  Positive charged surface: 497.135  Negative charged surface: 294.788  Volume: 433.75
  Hydrophobic surface: 567.248  Hydrophilic surface: 224.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.