MMsINC Database Search


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MMsINC code: MMs02178009

Type: Ionized
Formula: C₇H₆NO₄S-

SMILES:

S(=O)(=O)([O-])c1cc(ccc1)C(=O)N

InChI:

InChI=1/C7H7NO4S/c8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-4H,(H2,8,9)(H,10,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1262 kcal/mol

Physical Properties
Molecular Weight: 200.194 g/mol	logS: -1.75859	SlogP: -0.3104	Reactive groups: 0

Topological Properties
Globularity: 0.0418448	Sterimol/B1: 2.41102	Sterimol/B2: 2.57087	Sterimol/B3: 3.48112
Sterimol/B4: 5.89453	Sterimol/L: 11.2765

Surface and Volume Properties
Accessible surface: 349.153	Positive charged surface: 136.885	Negative charged surface: 212.269	Volume: 152.25
Hydrophobic surface: 128.673	Hydrophilic surface: 220.48

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02178008
MDPI-ZINC03844744