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NCID-ZINC01703842

 MMsINC code: MMs02332796
Type: Neutral
Formula: C13H15N2O3S+
SMILES:   s1c[n+](Cc2cc([N+](=O)[O-])ccc2)c(C)c1CCO
InChI:   InChI=1/C13H15N2O3S/c1-10-13(5-6-16)19-9-14(10)8-11-3-2-4-12(7-11)15(17)18/h2-4,7,9,16H,5-6,8H2,1H3/q+1

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Potential Energy
Epot(MMFF94)=82.4834 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: 0.0946122  Sterimol/B1: 2.78498  Sterimol/B2: 4.2106  Sterimol/B3: 4.43706
  Sterimol/B4: 5.85824  Sterimol/L: 13.9906 
 
 Surface and Volume Properties
  Accessible surface: 479.611  Positive charged surface: 264.379  Negative charged surface: 215.232  Volume: 253.5
  Hydrophobic surface: 321.27  Hydrophilic surface: 158.341
 
 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.