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ENAMINE-ZINC03484985

 MMsINC code: MMs01467875
Type: Neutral
Formula: C26H28N2O6S
SMILES:   S(=O)(=O)(NCCC(OC(C(=O)Nc1cc(ccc1OC)C)c1ccccc1)=O)c1ccc(cc1)
C
InChI:   InChI=1/C26H28N2O6S/c1-18-9-12-21(13-10-18)35(31,32)27-16-15-24(29)34-25(20-7-5-4-6-8-20)26(30)28-22-17-19(2)11-14-23(22)33-3/h4-14,17,25,27H,15-16H2,1-3H3,(H,28,30)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.584 g/mol  logS: -6.2755  SlogP: 3.99914  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0857921  Sterimol/B1: 2.36495  Sterimol/B2: 4.67937  Sterimol/B3: 7.64215
  Sterimol/B4: 9.14819  Sterimol/L: 20.2939 
 
 Surface and Volume Properties
  Accessible surface: 833.556  Positive charged surface: 506.286  Negative charged surface: 327.271  Volume: 460.125
  Hydrophobic surface: 691.134  Hydrophilic surface: 142.422
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.