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ASINEX-ZINC04756038

 MMsINC code: MMs00369694
Type: Ionized
Formula: C20H22N3O5S+
SMILES:   s1cccc1/C(/O)=C\1/C(N(CCC[NH+](C)C)C(=O)C/1=O)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/h3,5-9,12,17,24H,4,10-11H2,1-2H3/p+1/b18-16-/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.478 g/mol  logS: -4.53477  SlogP: 1.7081  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.13587  Sterimol/B1: 3.13729  Sterimol/B2: 5.3191  Sterimol/B3: 5.41193
  Sterimol/B4: 7.33022  Sterimol/L: 15.1385 
 
 Surface and Volume Properties
  Accessible surface: 643.09  Positive charged surface: 385.308  Negative charged surface: 257.782  Volume: 379.5
  Hydrophobic surface: 383.969  Hydrophilic surface: 259.121
 
 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:


MMs00369687
ASINEX-ZINC04756038