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ASINEX-ZINC05043446

 MMsINC code: MMs00439712
Type: Ionized
Formula: C22H25N2O4S+
SMILES:   s1cccc1/C(/O)=C/1\C(N(CCC[NH+]2CCOCC2)C(=O)C\1=O)c1ccccc1
InChI:   InChI=1/C22H24N2O4S/c25-20(17-8-4-15-29-17)18-19(16-6-2-1-3-7-16)24(22(27)21(18)26)10-5-9-23-11-13-28-14-12-23/h1-4,6-8,15,19,25H,5,9-14H2/p+1/b20-18+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.518 g/mol  logS: -4.03602  SlogP: 1.5705  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.112344  Sterimol/B1: 2.54935  Sterimol/B2: 3.52678  Sterimol/B3: 5.48256
  Sterimol/B4: 10.3154  Sterimol/L: 18.2605 
 
 Surface and Volume Properties
  Accessible surface: 680.113  Positive charged surface: 433.746  Negative charged surface: 246.367  Volume: 394.25
  Hydrophobic surface: 547.046  Hydrophilic surface: 133.067
 
 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:


MMs00439704
ASINEX-ZINC05043446