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CHEMDIV-ZINC01918442

 MMsINC code: MMs00869511
Type: Neutral
Formula: C22H27NO4S
SMILES:   s1c2CC(CCc2c(C(OC)=O)c1NC(=O)c1cc(OC)ccc1)C(C)(C)C
InChI:   InChI=1/C22H27NO4S/c1-22(2,3)14-9-10-16-17(12-14)28-20(18(16)21(25)27-5)23-19(24)13-7-6-8-15(11-13)26-4/h6-8,11,14H,9-10,12H2,1-5H3,(H,23,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.527 g/mol  logS: -6.90168  SlogP: 4.94654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248963  Sterimol/B1: 1.969  Sterimol/B2: 3.3561  Sterimol/B3: 4.75701
  Sterimol/B4: 8.07237  Sterimol/L: 19.8907 
 
 Surface and Volume Properties
  Accessible surface: 675.714  Positive charged surface: 451.85  Negative charged surface: 223.864  Volume: 386.5
  Hydrophobic surface: 547.531  Hydrophilic surface: 128.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.