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PHARMEK-ZINC04311829

 MMsINC code: MMs02624429
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/h1-4,6-8,15,18-19H,5,9-14H2/p+1/t18-,19+/m0/s1

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Potential Energy
Epot(MMFF94)=77.2152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.518 g/mol  logS: -3.93436  SlogP: 1.1003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10614  Sterimol/B1: 2.8534  Sterimol/B2: 4.14711  Sterimol/B3: 5.48373
  Sterimol/B4: 10.7482  Sterimol/L: 17.4956 
 
 Surface and Volume Properties
  Accessible surface: 689.271  Positive charged surface: 426.822  Negative charged surface: 262.449  Volume: 389.875
  Hydrophobic surface: 563.203  Hydrophilic surface: 126.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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