MMsINC Database Search


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MMsINC code: MMs00289572

Type: Ionized
Formula: C₁₄H₈NO₆S₂-

SMILES:

S1c2cc(NS(=O)(=O)c3ccc(cc3)C(=O)[O-])ccc2OC1=O

InChI:

InChI=1/C14H9NO6S2/c16-13(17)8-1-4-10(5-2-8)23(19,20)15-9-3-6-11-12(7-9)22-14(18)21-11/h1-7,15H,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6827 kcal/mol

Physical Properties
Molecular Weight: 350.351 g/mol	logS: -4.66496	SlogP: 1.4554	Reactive groups: 0

Topological Properties
Globularity: 0.176227	Sterimol/B1: 3.41841	Sterimol/B2: 4.77583	Sterimol/B3: 5.09481
Sterimol/B4: 5.63007	Sterimol/L: 14.414

Surface and Volume Properties
Accessible surface: 510.213	Positive charged surface: 185.682	Negative charged surface: 324.531	Volume: 271.25
Hydrophobic surface: 215.833	Hydrophilic surface: 294.38

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00289571
ASINEX-ZINC03656740