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ASINEX-ZINC02948139

 MMsINC code: MMs00281734
Type: Ionized
Formula: C18H24N3O5S+
SMILES:   S(=O)(=O)(N(CC(O)C[NH+](C)C)c1ccc(cc1)C)c1ccc([N+](=O)[O-])c
c1
InChI:   InChI=1/C18H23N3O5S/c1-14-4-6-15(7-5-14)20(13-17(22)12-19(2)3)27(25,26)18-10-8-16(9-11-18)21(23)24/h4-11,17,22H,12-13H2,1-3H3/p+1/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.472 g/mol  logS: -4.05741  SlogP: 0.60392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117322  Sterimol/B1: 2.23258  Sterimol/B2: 2.96789  Sterimol/B3: 5.49389
  Sterimol/B4: 11.4271  Sterimol/L: 15.8504 
 
 Surface and Volume Properties
  Accessible surface: 640.367  Positive charged surface: 392.754  Negative charged surface: 247.613  Volume: 363.125
  Hydrophobic surface: 433.653  Hydrophilic surface: 206.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00281733
ASINEX-ZINC02948139