MMsINC Database Search


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MMsINC code: MMs01991459

Type: Ionized
Formula: C₈H₉N₂O₄S-

SMILES:

S(=O)(=O)(Nc1cc(cnc1)C(=O)[O-])CC

InChI:

InChI=1/C8H10N2O4S/c1-2-15(13,14)10-7-3-6(8(11)12)4-9-5-7/h3-5,10H,2H2,1H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.3993 kcal/mol

Physical Properties
Molecular Weight: 229.236 g/mol	logS: -0.52178	SlogP: -0.7933	Reactive groups: 0

Topological Properties
Globularity: 0.152061	Sterimol/B1: 2.13774	Sterimol/B2: 3.40504	Sterimol/B3: 4.57165
Sterimol/B4: 5.0002	Sterimol/L: 12.2891

Surface and Volume Properties
Accessible surface: 396.614	Positive charged surface: 209.698	Negative charged surface: 186.915	Volume: 187.5
Hydrophobic surface: 183.227	Hydrophilic surface: 213.387

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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:

MMs01991458
IFLAB-ZINC02458678