MMsINC Database Search


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MMsINC code: MMs03752028

Type: Ionized
Formula: C₁₄H₁₀NO₇S-

SMILES:

S(=O)(=O)(N=C1C=CC(C=C1)=C(O)O)c1cc(C(=O)[O-])c(O)cc1

InChI:

InChI=1/C14H11NO7S/c16-12-6-5-10(7-11(12)14(19)20)23(21,22)15-9-3-1-8(2-4-9)13(17)18/h1-7,16-18H,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.3411 kcal/mol

Physical Properties
Molecular Weight: 336.3 g/mol	logS: -2.94597	SlogP: 0.339	Reactive groups: 0

Topological Properties
Globularity: 0.0628215	Sterimol/B1: 2.84623	Sterimol/B2: 2.85248	Sterimol/B3: 4.88022
Sterimol/B4: 5.22988	Sterimol/L: 16.9123

Surface and Volume Properties
Accessible surface: 523.824	Positive charged surface: 228.007	Negative charged surface: 290.687	Volume: 266.75
Hydrophobic surface: 255.091	Hydrophilic surface: 268.733

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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:

MMs03752027
PUBCHEM-ZINC06471160