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NCID-ZINC05492861

 MMsINC code: MMs02466303
Type: Neutral
Formula: C23H23NO7S
SMILES:   S(CCN)C1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)
C
InChI:   InChI=1/C23H23NO7S/c1-10(25)23(30)8-12-16(14(9-23)32-7-6-24)22(29)18-17(20(12)27)19(26)11-4-3-5-13(31-2)15(11)21(18)28/h3-5,14,27,29-30H,6-9,24H2,1-2H3/t14-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.503 g/mol  logS: -4.39009  SlogP: 1.97657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356376  Sterimol/B1: 2.33735  Sterimol/B2: 2.70489  Sterimol/B3: 4.01605
  Sterimol/B4: 10.932  Sterimol/L: 16.4794 
 
 Surface and Volume Properties
  Accessible surface: 681.966  Positive charged surface: 473.269  Negative charged surface: 208.697  Volume: 398
  Hydrophobic surface: 417.282  Hydrophilic surface: 264.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02466304
NCID-ZINC05492861