MMsINC Database Search


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MMsINC code: MMs02254598

Type: Ionized
Formula: C₈H₆NO₃S₃-

SMILES:

s1c2c(nc1SC)cc(S(=O)(=O)[O-])cc2

InChI:

InChI=1/C8H7NO3S3/c1-13-8-9-6-4-5(15(10,11)12)2-3-7(6)14-8/h2-4H,1H3,(H,10,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.6892 kcal/mol

Physical Properties
Molecular Weight: 260.338 g/mol	logS: -3.81472	SlogP: 1.9223	Reactive groups: 0

Topological Properties
Globularity: 0.0246417	Sterimol/B1: 2.54935	Sterimol/B2: 3.2373	Sterimol/B3: 3.62339
Sterimol/B4: 5.43922	Sterimol/L: 13.2742

Surface and Volume Properties
Accessible surface: 410.339	Positive charged surface: 136.544	Negative charged surface: 273.795	Volume: 196
Hydrophobic surface: 232.137	Hydrophilic surface: 178.202

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02254597
NCID-ZINC01601715