MMsINC Database Search


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MMsINC code: MMs02171683

Type: Ionized
Formula: C₁₄H₇IO₄S-2

SMILES:

Ic1cc(C(=O)[O-])c(Sc2ccccc2C(=O)[O-])cc1

InChI:

InChI=1/C14H9IO4S/c15-8-5-6-12(10(7-8)14(18)19)20-11-4-2-1-3-9(11)13(16)17/h1-7H,(H,16,17)(H,18,19)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2273 kcal/mol

Physical Properties
Molecular Weight: 398.176 g/mol	logS: -5.68136	SlogP: 1.1694	Reactive groups: 0

Topological Properties
Globularity: 0.170335	Sterimol/B1: 3.37663	Sterimol/B2: 3.78735	Sterimol/B3: 5.20738
Sterimol/B4: 5.46625	Sterimol/L: 13.2659

Surface and Volume Properties
Accessible surface: 492.703	Positive charged surface: 136.617	Negative charged surface: 356.086	Volume: 268.125
Hydrophobic surface: 317.32	Hydrophilic surface: 175.383

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs02171682
MAYBRIDGE-ZINC04367493