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IBS-ZINC05026997

 MMsINC code: MMs01915571
Type: Tautomer
Formula: C20H21NO7S
SMILES:   s1cccc1/C(/O)=C/1\C(N(CCOCCO)C(=O)C\1=O)c1cc(OC)c(O)cc1
InChI:   InChI=1/C20H21NO7S/c1-27-14-11-12(4-5-13(14)23)17-16(18(24)15-3-2-10-29-15)19(25)20(26)21(17)6-8-28-9-7-22/h2-5,10-11,17,22-24H,6-9H2,1H3/b18-16+/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.454 g/mol  logS: -3.2978  SlogP: 1.9884  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.198155  Sterimol/B1: 2.07499  Sterimol/B2: 2.84641  Sterimol/B3: 7.07665
  Sterimol/B4: 10.7411  Sterimol/L: 14.5109 
 
 Surface and Volume Properties
  Accessible surface: 667.705  Positive charged surface: 454.438  Negative charged surface: 213.267  Volume: 370.5
  Hydrophobic surface: 480.355  Hydrophilic surface: 187.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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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Parent related molecule:


MMs01915570
IBS-ZINC05026997