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IBS-ZINC00703000

 MMsINC code: MMs01757036
Type: Ionized
Formula: C24H25N2O5S+
SMILES:   s1cccc1C1N(CCC[NH+]2CCOCC2)C(=O)C(O)=C1C(=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/h1-3,5-7,14-15,21,28H,4,8-13H2/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.539 g/mol  logS: -5.63427  SlogP: 2.4733  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.166243  Sterimol/B1: 2.45841  Sterimol/B2: 4.13475  Sterimol/B3: 6.34916
  Sterimol/B4: 10.2584  Sterimol/L: 16.731 
 
 Surface and Volume Properties
  Accessible surface: 706.631  Positive charged surface: 445.343  Negative charged surface: 257.073  Volume: 421.25
  Hydrophobic surface: 553.701  Hydrophilic surface: 152.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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