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CHEMBRIDGE-ZINC01162464

 MMsINC code: MMs00676467
Type: Ionized
Formula: C19H20N3O5S+
SMILES:   s1cccc1C(=O)C=1C(N(CC[NH+](C)C)C(=O)C=1O)c1ccc([N+](=O)[O-])
cc1
InChI:   InChI=1/C19H19N3O5S/c1-20(2)9-10-21-16(12-5-7-13(8-6-12)22(26)27)15(18(24)19(21)25)17(23)14-4-3-11-28-14/h3-8,11,16,24H,9-10H2,1-2H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.451 g/mol  logS: -4.333  SlogP: 1.4746  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.162576  Sterimol/B1: 2.33545  Sterimol/B2: 4.63895  Sterimol/B3: 5.83131
  Sterimol/B4: 7.88967  Sterimol/L: 16.2959 
 
 Surface and Volume Properties
  Accessible surface: 635.437  Positive charged surface: 357.758  Negative charged surface: 277.679  Volume: 362.375
  Hydrophobic surface: 395.311  Hydrophilic surface: 240.126
 
 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:


MMs00676463
CHEMBRIDGE-ZINC01162464