MMsINC Database Search


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MMsINC code: MMs00022381

Type: Ionized
Formula: C₇H₈NO₃S-

SMILES:

S(=O)(=O)([O-])c1ccc(NC)cc1

InChI:

InChI=1/C7H9NO3S/c1-8-6-2-4-7(5-3-6)12(9,10)11/h2-5,8H,1H3,(H,9,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4393 kcal/mol

Physical Properties
Molecular Weight: 186.211 g/mol	logS: -1.30293	SlogP: 0.6324	Reactive groups: 0

Topological Properties
Globularity: 0.0340813	Sterimol/B1: 2.54043	Sterimol/B2: 3.22529	Sterimol/B3: 3.23324
Sterimol/B4: 4.36308	Sterimol/L: 11.7243

Surface and Volume Properties
Accessible surface: 354.899	Positive charged surface: 179.249	Negative charged surface: 175.65	Volume: 154
Hydrophobic surface: 217.801	Hydrophilic surface: 137.098

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 3	Basic groups: 0
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

search links for this molecule:

Parent related molecule:

MMs00022380
ALFAAESAR-ZINC02022077