MMsINC Database Search


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MMsINC code: MMs01991505

Type: Ionized
Formula: C₈H₉N₂O₄S-

SMILES:

S(=O)(=O)(N(C)c1cc(ncc1)C(=O)[O-])C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6456 kcal/mol

Physical Properties
Molecular Weight: 229.236 g/mol	logS: -0.42307	SlogP: -1.1591	Reactive groups: 0

Topological Properties
Globularity: 0.271548	Sterimol/B1: 2.33501	Sterimol/B2: 4.03322	Sterimol/B3: 4.91428
Sterimol/B4: 5.59924	Sterimol/L: 11.7569

Surface and Volume Properties
Accessible surface: 392.57	Positive charged surface: 214.457	Negative charged surface: 178.114	Volume: 187.5
Hydrophobic surface: 220.273	Hydrophilic surface: 172.297

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01991504
IFLAB-ZINC02458719