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MMsINC code: MMs02254620

Type: Neutral
Formula: C₈H₁₀NO₃S+

SMILES:

S(O)(=O)(=O)c1ccc[n+](c1)CC=C

InChI:

InChI=1/C8H9NO3S/c1-2-5-9-6-3-4-8(7-9)13(10,11)12/h2-4,6-7H,1,5H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9996 kcal/mol

Physical Properties
Molecular Weight: 200.238 g/mol	logS: -0.54266	SlogP: 0.1075	Reactive groups: 0

Topological Properties
Globularity: 0.0961842	Sterimol/B1: 2.51047	Sterimol/B2: 2.83353	Sterimol/B3: 3.46616
Sterimol/B4: 6.20304	Sterimol/L: 11.0742

Surface and Volume Properties
Accessible surface: 385.569	Positive charged surface: 212.579	Negative charged surface: 172.99	Volume: 173.625
Hydrophobic surface: 184.782	Hydrophilic surface: 200.787

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02254621
NCID-ZINC01601738