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MMsINC code: MMs02667805

Type: Ionized
Formula: C₈H₇N₂O₂S₃-

SMILES:

s1c2cc(S(=O)([O-])=[NH])ccc2nc1SC

InChI:

InChI=1/C8H7N2O2S3/c1-13-8-10-6-3-2-5(15(9,11)12)4-7(6)14-8/h2-4H,1H3,(H-,9,11,12)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.6665 kcal/mol

Physical Properties
Molecular Weight: 259.354 g/mol	logS: -3.94413	SlogP: 1.9898	Reactive groups: 0

Topological Properties
Globularity: 0.0345143	Sterimol/B1: 2.91357	Sterimol/B2: 3.23728	Sterimol/B3: 3.72025
Sterimol/B4: 4.57135	Sterimol/L: 14.0106

Surface and Volume Properties
Accessible surface: 424.148	Positive charged surface: 158.716	Negative charged surface: 265.432	Volume: 199.25
Hydrophobic surface: 252.934	Hydrophilic surface: 171.214

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

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Parent related molecule:

MMs02667804
PUBCHEM-ZINC00381896