MMsINC Database Search


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MMsINC code: MMs01223863

Type: Ionized
Formula: C₁₄H₁₀NO₄S-

SMILES:

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

InChI:

InChI=1/C14H11NO4S/c1-9-2-5-11(6-3-9)20-13-7-4-10(14(16)17)8-12(13)15(18)19/h2-8H,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2359 kcal/mol

Physical Properties
Molecular Weight: 288.303 g/mol	logS: -5.72414	SlogP: 2.41792	Reactive groups: 0

Topological Properties
Globularity: 0.13145	Sterimol/B1: 2.61256	Sterimol/B2: 4.0606	Sterimol/B3: 5.27691
Sterimol/B4: 5.80946	Sterimol/L: 14.5937

Surface and Volume Properties
Accessible surface: 491.65	Positive charged surface: 195.354	Negative charged surface: 296.296	Volume: 249.25
Hydrophobic surface: 297.918	Hydrophilic surface: 193.732

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs01223862
ENAMINE-ZINC00092131