MMsINC Database Search


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MMsINC code: MMs00018847

Type: Ionized
Formula: C₆H₆NO₄S-

SMILES:

S(=O)(=O)([O-])C(O)c1ncccc1

InChI:

InChI=1/C6H7NO4S/c8-6(12(9,10)11)5-3-1-2-4-7-5/h1-4,6,8H,(H,9,10,11)/p-1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0046 kcal/mol

Physical Properties
Molecular Weight: 188.183 g/mol	logS: -0.02348	SlogP: -0.2868	Reactive groups: 0

Topological Properties
Globularity: 0.141852	Sterimol/B1: 2.45194	Sterimol/B2: 3.37514	Sterimol/B3: 3.48894
Sterimol/B4: 4.78164	Sterimol/L: 10.844

Surface and Volume Properties
Accessible surface: 329.354	Positive charged surface: 151.025	Negative charged surface: 178.329	Volume: 141.875
Hydrophobic surface: 172.654	Hydrophilic surface: 156.7

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 3	Basic groups: 0
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

search links for this molecule:

Parent related molecule:

MMs00018846
ACROSORGANICS-ZINC06500276