MMsINC Database Search


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MMsINC code: MMs03357804

Type: Ionized
Formula: C₉H₁₁N₂O₅S-

SMILES:

S(=O)(=O)(Nc1cc(O)c(cc1)C(=O)[O-])N(C)C

InChI:

InChI=1/C9H12N2O5S/c1-11(2)17(15,16)10-6-3-4-7(9(13)14)8(12)5-6/h3-5,10,12H,1-2H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-31.749 kcal/mol

Physical Properties
Molecular Weight: 259.262 g/mol	logS: -0.86363	SlogP: -1.026	Reactive groups: 0

Topological Properties
Globularity: 0.181154	Sterimol/B1: 2.71055	Sterimol/B2: 3.78249	Sterimol/B3: 3.88131
Sterimol/B4: 5.54293	Sterimol/L: 12.0393

Surface and Volume Properties
Accessible surface: 413.582	Positive charged surface: 225.644	Negative charged surface: 187.938	Volume: 210
Hydrophobic surface: 211.45	Hydrophilic surface: 202.132

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03357803
PUBCHEM-ZINC05719574