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PHARMEK-ZINC04311829

 MMsINC code: MMs02624430
Type: Ionized
Formula: C22H25N2O4S+
SMILES:   s1cccc1C1N(CCC[NH+]2CCOCC2)C(=O)C(O)=C1C(=O)c1ccccc1
InChI:   InChI=1/C22H24N2O4S/c25-20(16-6-2-1-3-7-16)18-19(17-8-4-15-29-17)24(22(27)21(18)26)10-5-9-23-11-13-28-14-12-23/h1-4,6-8,15,19,26H,5,9-14H2/p+1/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=77.7755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.518 g/mol  logS: -4.03602  SlogP: 1.7271  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108816  Sterimol/B1: 3.28472  Sterimol/B2: 3.42575  Sterimol/B3: 5.53824
  Sterimol/B4: 7.89259  Sterimol/L: 16.5676 
 
 Surface and Volume Properties
  Accessible surface: 657.146  Positive charged surface: 447.013  Negative charged surface: 210.133  Volume: 392.75
  Hydrophobic surface: 512.76  Hydrophilic surface: 144.386
 
 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:


MMs02624425
PHARMEK-ZINC04311829