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NCID-ZINC01703841

 MMsINC code: MMs02332795
Type: Neutral
Formula: C13H15N2O3S+
SMILES:   s1c[n+](Cc2ccccc2[N+](=O)[O-])c(C)c1CCO
InChI:   InChI=1/C13H15N2O3S/c1-10-13(6-7-16)19-9-14(10)8-11-4-2-3-5-12(11)15(17)18/h2-5,9,16H,6-8H2,1H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.34 g/mol  logS: -2.98106  SlogP: 2.10169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129521  Sterimol/B1: 1.969  Sterimol/B2: 4.22615  Sterimol/B3: 5.07697
  Sterimol/B4: 5.93575  Sterimol/L: 14.2051 
 
 Surface and Volume Properties
  Accessible surface: 480.072  Positive charged surface: 270.385  Negative charged surface: 209.687  Volume: 252.375
  Hydrophobic surface: 336.115  Hydrophilic surface: 143.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules: no related molecules available.