MMsINC Database Search


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MMsINC code: MMs02311520

Type: Ionized
Formula: C₁₁H₁₂N₂O₆S-2

SMILES:

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

InChI:

InChI=1/C11H14N2O6S/c12-7-1-3-8(4-2-7)20(18,19)13-9(11(16)17)5-6-10(14)15/h1-4,9,13H,5-6,12H2,(H,14,15)(H,16,17)/p-2/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7147 kcal/mol

Physical Properties
Molecular Weight: 300.291 g/mol	logS: -1.54001	SlogP: -2.8043	Reactive groups: 0

Topological Properties
Globularity: 0.160215	Sterimol/B1: 2.45354	Sterimol/B2: 4.61011	Sterimol/B3: 4.77574
Sterimol/B4: 6.27684	Sterimol/L: 13.0417

Surface and Volume Properties
Accessible surface: 477.045	Positive charged surface: 223.033	Negative charged surface: 254.012	Volume: 241.75
Hydrophobic surface: 171.341	Hydrophilic surface: 305.704

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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:

MMs02311519
NCID-ZINC01676298