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MMsINC code: MMs03284546

Type: Neutral
Formula: C₁₂H₁₂NO₃S+

SMILES:

S(O)(=O)(=O)C([n+]1ccccc1)c1ccccc1

InChI:

InChI=1/C12H11NO3S/c14-17(15,16)12(11-7-3-1-4-8-11)13-9-5-2-6-10-13/h1-10,12H/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9155 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -1.66554	SlogP: 0.9386	Reactive groups: 0

Topological Properties
Globularity: 0.222581	Sterimol/B1: 2.8685	Sterimol/B2: 3.55538	Sterimol/B3: 4.02851
Sterimol/B4: 6.68323	Sterimol/L: 12.0167

Surface and Volume Properties
Accessible surface: 428.172	Positive charged surface: 229.532	Negative charged surface: 198.641	Volume: 218.75
Hydrophobic surface: 314.892	Hydrophilic surface: 113.28

Pharmacophoric Properties
Hydrogen bond donors: 3	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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Ions/Tautomers related molecules

MMs03284547
PUBCHEM-ZINC05489525