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ENAMINE-ZINC03531101

 MMsINC code: MMs01493782
Type: Neutral
Formula: C22H23NO6S
SMILES:   S1(=O)(=O)CC(NC(=O)COC(=O)\C(=C/c2ccccc2OC)\c2ccccc2)CC1
InChI:   InChI=1/C22H23NO6S/c1-28-20-10-6-5-9-17(20)13-19(16-7-3-2-4-8-16)22(25)29-14-21(24)23-18-11-12-30(26,27)15-18/h2-10,13,18H,11-12,14-15H2,1H3,(H,23,24)/b19-13-/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.493 g/mol  logS: -4.73465  SlogP: 2.0823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813526  Sterimol/B1: 2.23888  Sterimol/B2: 4.61629  Sterimol/B3: 6.07777
  Sterimol/B4: 8.886  Sterimol/L: 18.4275 
 
 Surface and Volume Properties
  Accessible surface: 717.562  Positive charged surface: 454.562  Negative charged surface: 263  Volume: 390
  Hydrophobic surface: 581.133  Hydrophilic surface: 136.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.