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ENAMINE-ZINC03231852

 MMsINC code: MMs01319599
Type: Neutral
Formula: C24H21IN2O5S
SMILES:   Ic1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3c4c(CC3C)cccc4)ccc2)cc1
InChI:   InChI=1/C24H21IN2O5S/c1-16-13-17-5-2-3-8-22(17)27(16)33(30,31)21-7-4-6-18(14-21)24(29)32-15-23(28)26-20-11-9-19(25)10-12-20/h2-12,14,16H,13,15H2,1H3,(H,26,28)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=117.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 576.411 g/mol  logS: -7.00306  SlogP: 4.22657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567031  Sterimol/B1: 2.50612  Sterimol/B2: 4.35427  Sterimol/B3: 4.81119
  Sterimol/B4: 7.24005  Sterimol/L: 22.6878 
 
 Surface and Volume Properties
  Accessible surface: 762.983  Positive charged surface: 371.52  Negative charged surface: 391.463  Volume: 438.625
  Hydrophobic surface: 614.814  Hydrophilic surface: 148.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.