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PUBCHEM-ZINC05118768

 MMsINC code: MMs03205332
Type: Ionized
Formula: C20H22N3O5S+
SMILES:   s1cccc1C(=O)C1C(N(CCC[NH+](C)C)C(=O)C1=O)c1cc([N+](=O)[O-])c
cc1
InChI:   InChI=1/C20H21N3O5S/c1-21(2)9-5-10-22-17(13-6-3-7-14(12-13)23(27)28)16(19(25)20(22)26)18(24)15-8-4-11-29-15/h3-4,6-8,11-12,16-17H,5,9-10H2,1-2H3/p+1/t16-,17+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.478 g/mol  logS: -4.43311  SlogP: 1.2379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153641  Sterimol/B1: 3.73237  Sterimol/B2: 4.52867  Sterimol/B3: 4.69694
  Sterimol/B4: 8.32457  Sterimol/L: 17.4023 
 
 Surface and Volume Properties
  Accessible surface: 682.668  Positive charged surface: 371.91  Negative charged surface: 310.758  Volume: 377.75
  Hydrophobic surface: 443.364  Hydrophilic surface: 239.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs03205327
PUBCHEM-ZINC05118768