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ENAMINE-ZINC03571166

 MMsINC code: MMs01513807
Type: Neutral
Formula: C22H22N2O6S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)COC(=O)c1cc2c(cc1OC)cccc2
InChI:   InChI=1/C22H22N2O6S/c1-29-20-13-17-5-3-2-4-16(17)12-19(20)22(26)30-14-21(25)24-11-10-15-6-8-18(9-7-15)31(23,27)28/h2-9,12-13H,10-11,14H2,1H3,(H,24,25)(H2,23,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.492 g/mol  logS: -5.92342  SlogP: 2.01147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164259  Sterimol/B1: 2.57296  Sterimol/B2: 3.61029  Sterimol/B3: 3.62802
  Sterimol/B4: 9.40492  Sterimol/L: 22.907 
 
 Surface and Volume Properties
  Accessible surface: 751.06  Positive charged surface: 454.404  Negative charged surface: 284.44  Volume: 396.625
  Hydrophobic surface: 530.063  Hydrophilic surface: 220.997
 
 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


MMs01513808
ENAMINE-ZINC03571166