MMsINC Database Search


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MMsINC code: MMs00002589

Type: Neutral
Formula: C₇H₇NO₄S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.81545 kcal/mol

Physical Properties
Molecular Weight: 201.202 g/mol	logS: -1.58089	SlogP: 0.0322	Reactive groups: 0

Topological Properties
Globularity: 0.0613663	Sterimol/B1: 2.44723	Sterimol/B2: 2.88612	Sterimol/B3: 3.13771
Sterimol/B4: 4.91863	Sterimol/L: 11.8906

Surface and Volume Properties
Accessible surface: 357.711	Positive charged surface: 173.756	Negative charged surface: 183.955	Volume: 158.125
Hydrophobic surface: 130.191	Hydrophilic surface: 227.52

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs00002590
ACROSORGANICS-ZINC00001099