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IBS-ZINC01896822

 MMsINC code: MMs01780061
Type: Ionized
Formula: C24H19N2O7S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(N2C(C(C(=O)c3ccccc3)=C(O)C2=O)c2cc(O
C)c(O)cc2)cc1
InChI:   InChI=1/C24H20N2O7S/c1-33-19-13-15(7-12-18(19)27)21-20(22(28)14-5-3-2-4-6-14)23(29)24(30)26(21)16-8-10-17(11-9-16)34(25,31)32/h2-13,21H,1H3,(H4,25,27,28,29,31,32)/p-1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.489 g/mol  logS: -5.62589  SlogP: 3.2508  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.247419  Sterimol/B1: 2.47751  Sterimol/B2: 4.83224  Sterimol/B3: 5.98036
  Sterimol/B4: 9.98915  Sterimol/L: 16.3425 
 
 Surface and Volume Properties
  Accessible surface: 685.236  Positive charged surface: 351.241  Negative charged surface: 333.995  Volume: 413.625
  Hydrophobic surface: 425.57  Hydrophilic surface: 259.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 3  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:


MMs01780055
IBS-ZINC01896822