MMsINC Database Search


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MMsINC code: MMs00839795

Type: Ionized
Formula: C₁₄H₁₂NO₅S-

SMILES:

S(=O)(=O)(Nc1cc(C(=O)[O-])c(O)cc1)c1ccc(cc1)C

InChI:

InChI=1/C14H13NO5S/c1-9-2-5-11(6-3-9)21(19,20)15-10-4-7-13(16)12(8-10)14(17)18/h2-8,15-16H,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.95438 kcal/mol

Physical Properties
Molecular Weight: 306.318 g/mol	logS: -3.38854	SlogP: 0.86492	Reactive groups: 0

Topological Properties
Globularity: 0.251983	Sterimol/B1: 3.07504	Sterimol/B2: 3.32193	Sterimol/B3: 4.81396
Sterimol/B4: 7.69344	Sterimol/L: 11.8038

Surface and Volume Properties
Accessible surface: 482.15	Positive charged surface: 228.448	Negative charged surface: 253.702	Volume: 259.125
Hydrophobic surface: 283.044	Hydrophilic surface: 199.106

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:

MMs00839794
CHEMDIV-ZINC00207285