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ASINEX-ZINC04756039

 MMsINC code: MMs00369700
Type: Ionized
Formula: C20H22N3O5S+
SMILES:   s1cccc1C(=O)C=1C(N(CCC[NH+](C)C)C(=O)C=1O)c1ccc([N+](=O)[O-]
)cc1
InChI:   InChI=1/C20H21N3O5S/c1-21(2)10-4-11-22-17(13-6-8-14(9-7-13)23(27)28)16(19(25)20(22)26)18(24)15-5-3-12-29-15/h3,5-9,12,17,25H,4,10-11H2,1-2H3/p+1/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=62.2883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.478 g/mol  logS: -4.53477  SlogP: 1.8647  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.305041  Sterimol/B1: 4.06656  Sterimol/B2: 5.29707  Sterimol/B3: 6.06273
  Sterimol/B4: 8.57921  Sterimol/L: 14.9412 
 
 Surface and Volume Properties
  Accessible surface: 673.57  Positive charged surface: 389.331  Negative charged surface: 284.24  Volume: 379.5
  Hydrophobic surface: 423.682  Hydrophilic surface: 249.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00369695
ASINEX-ZINC04756039