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NCID-ZINC05574821

 MMsINC code: MMs02477186
Type: Neutral
Formula: C22H25NO6S
SMILES:   S(=O)(C)C1=CC=C2C(=CC1=O)C(NC(=O)C)CCc1c2c(OC)c(OC)c(OC)c1
InChI:   InChI=1/C22H25NO6S/c1-12(24)23-16-8-6-13-10-18(27-2)21(28-3)22(29-4)20(13)14-7-9-19(30(5)26)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-,30+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.509 g/mol  logS: -4.41818  SlogP: 2.31817  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.235911  Sterimol/B1: 2.27488  Sterimol/B2: 2.28647  Sterimol/B3: 6.83489
  Sterimol/B4: 8.85937  Sterimol/L: 16.7512 
 
 Surface and Volume Properties
  Accessible surface: 655.094  Positive charged surface: 474.607  Negative charged surface: 180.487  Volume: 393.25
  Hydrophobic surface: 516.142  Hydrophilic surface: 138.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.