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IBS-ZINC02274417

 MMsINC code: MMs01821269
Type: Ionized
Formula: C24H24N5O7S-
SMILES:   S(=O)(=O)(Nc1cc(C(=O)[O-])c(O)cc1)c1cc(C=2NC(=O)c3n(nc(c3N=2
)CCC)C)c(OCC)cc1
InChI:   InChI=1/C24H25N5O7S/c1-4-6-17-20-21(29(3)27-17)23(31)26-22(25-20)16-12-14(8-10-19(16)36-5-2)37(34,35)28-13-7-9-18(30)15(11-13)24(32)33/h7-12,28,30H,4-6H2,1-3H3,(H,32,33)(H,25,26,31)/p-1

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Potential Energy
Epot(MMFF94)=17.9693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.55 g/mol  logS: -5.38003  SlogP: 1.82207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14334  Sterimol/B1: 1.969  Sterimol/B2: 2.81998  Sterimol/B3: 6.92668
  Sterimol/B4: 9.93476  Sterimol/L: 17.6567 
 
 Surface and Volume Properties
  Accessible surface: 758.833  Positive charged surface: 451.614  Negative charged surface: 307.219  Volume: 455.75
  Hydrophobic surface: 427.812  Hydrophilic surface: 331.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs01821268
IBS-ZINC02274417