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IBS-ZINC00703000

 MMsINC code: MMs01757035
Type: Tautomer
Formula: C24H24N2O5S
SMILES:   s1cccc1C\1N(CCCN2CCOCC2)C(=O)C(=O)/C/1=C(\O)/c1oc2c(c1)cccc2
InChI:   InChI=1/C24H24N2O5S/c27-22(18-15-16-5-1-2-6-17(16)31-18)20-21(19-7-3-14-32-19)26(24(29)23(20)28)9-4-8-25-10-12-30-13-11-25/h1-3,5-7,14-15,21,27H,4,8-13H2/b22-20+/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.531 g/mol  logS: -5.65866  SlogP: 3.7338  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0814006  Sterimol/B1: 2.22241  Sterimol/B2: 4.12207  Sterimol/B3: 4.70267
  Sterimol/B4: 9.33322  Sterimol/L: 20.4575 
 
 Surface and Volume Properties
  Accessible surface: 724.295  Positive charged surface: 454.087  Negative charged surface: 264.931  Volume: 411.625
  Hydrophobic surface: 612.659  Hydrophilic surface: 111.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Parent related molecule:


MMs01757032
IBS-ZINC00703000