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ASINEX-ZINC04160556

 MMsINC code: MMs00312053
Type: Ionized
Formula: C17H19N2O2S+
SMILES:   s1cccc1C[NH2+]CC1=Cc2cc(OCC)ccc2NC1=O
InChI:   InChI=1/C17H18N2O2S/c1-2-21-14-5-6-16-12(9-14)8-13(17(20)19-16)10-18-11-15-4-3-7-22-15/h3-9,18H,2,10-11H2,1H3,(H,19,20)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.5224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.417 g/mol  logS: -3.91949  SlogP: 2.5123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387558  Sterimol/B1: 2.85294  Sterimol/B2: 3.70797  Sterimol/B3: 4.20292
  Sterimol/B4: 5.44722  Sterimol/L: 19.4974 
 
 Surface and Volume Properties
  Accessible surface: 582.261  Positive charged surface: 364.808  Negative charged surface: 217.453  Volume: 305
  Hydrophobic surface: 474.788  Hydrophilic surface: 107.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00312052
ASINEX-ZINC04160556