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ASINEX-ZINC00727895

 MMsINC code: MMs00155717
Type: Ionized
Formula: C25H31N2O4S+
SMILES:   s1cccc1/C(/O)=C/1\C(N(CCC[NH+]2CCOCC2)C(=O)C\1=O)c1ccc(cc1)C
(C)C
InChI:   InChI=1/C25H30N2O4S/c1-17(2)18-6-8-19(9-7-18)22-21(23(28)20-5-3-16-32-20)24(29)25(30)27(22)11-4-10-26-12-14-31-15-13-26/h3,5-9,16-17,22,28H,4,10-15H2,1-2H3/p+1/b23-21+/t22-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.599 g/mol  logS: -5.54038  SlogP: 2.6939  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105523  Sterimol/B1: 2.44677  Sterimol/B2: 4.34755  Sterimol/B3: 4.63637
  Sterimol/B4: 13.7409  Sterimol/L: 16.7139 
 
 Surface and Volume Properties
  Accessible surface: 758.618  Positive charged surface: 513.364  Negative charged surface: 245.254  Volume: 448
  Hydrophobic surface: 589.503  Hydrophilic surface: 169.115
 
 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: 1
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Parent related molecule:


MMs00155709
ASINEX-ZINC00727895