MMsINC Database Search


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MMsINC code: MMs02340814

Type: Ionized
Formula: C₇H₃NO₆S₃-2

SMILES:

s1c2c(nc1S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc2

InChI:

InChI=1/C7H5NO6S3/c9-16(10,11)4-1-2-6-5(3-4)8-7(15-6)17(12,13)14/h1-3H,(H,9,10,11)(H,12,13,14)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6118 kcal/mol

Physical Properties
Molecular Weight: 293.3 g/mol	logS: -2.91491	SlogP: 0.1045	Reactive groups: 0

Topological Properties
Globularity: 0.0343578	Sterimol/B1: 3.04562	Sterimol/B2: 3.04849	Sterimol/B3: 3.1974
Sterimol/B4: 5.37748	Sterimol/L: 12.6441

Surface and Volume Properties
Accessible surface: 407.802	Positive charged surface: 87.3154	Negative charged surface: 320.487	Volume: 192.25
Hydrophobic surface: 145.055	Hydrophilic surface: 262.747

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 6	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:

MMs02340813
NCID-ZINC01714720