MMsINC Database Search


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MMsINC code: MMs02322043

Type: Ionized
Formula: C₈H₈NO₄S₂-

SMILES:

S(=O)(=O)([O-])c1ccc(NC(SC)=O)cc1

InChI:

InChI=1/C8H9NO4S2/c1-14-8(10)9-6-2-4-7(5-3-6)15(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.7608 kcal/mol

Physical Properties
Molecular Weight: 246.287 g/mol	logS: -2.7564	SlogP: 1.4856	Reactive groups: 0

Topological Properties
Globularity: 0.0172271	Sterimol/B1: 2.59749	Sterimol/B2: 3.22862	Sterimol/B3: 3.39857
Sterimol/B4: 4.2984	Sterimol/L: 14.5189

Surface and Volume Properties
Accessible surface: 421.705	Positive charged surface: 158.911	Negative charged surface: 262.795	Volume: 194.375
Hydrophobic surface: 217.33	Hydrophilic surface: 204.375

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

search links for this molecule:

Parent related molecule:

MMs02322042
NCID-ZINC01689572