MMsINC Database Search


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MMsINC code: MMs02293688

Type: Ionized
Formula: C₈H₉N₂O₆S₂-

SMILES:

S(=O)(=O)(NC(=O)NS(=O)(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C8H10N2O6S2/c1-6-2-4-7(5-3-6)17(12,13)9-8(11)10-18(14,15)16/h2-5H,1H3,(H2,9,10,11)(H,14,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-101.574 kcal/mol

Physical Properties
Molecular Weight: 293.3 g/mol	logS: -2.32919	SlogP: -0.55688	Reactive groups: 0

Topological Properties
Globularity: 0.165761	Sterimol/B1: 3.26429	Sterimol/B2: 3.4003	Sterimol/B3: 4.02272
Sterimol/B4: 6.6049	Sterimol/L: 13.0399

Surface and Volume Properties
Accessible surface: 457.001	Positive charged surface: 177.176	Negative charged surface: 279.826	Volume: 216.25
Hydrophobic surface: 205.102	Hydrophilic surface: 251.899

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02293687
NCID-ZINC01655055