MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02171682

Type: Neutral
Formula: C₁₄H₉IO₄S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7677 kcal/mol

Physical Properties
Molecular Weight: 400.192 g/mol	logS: -5.16046	SlogP: 3.8388	Reactive groups: 0

Topological Properties
Globularity: 0.230435	Sterimol/B1: 2.55782	Sterimol/B2: 4.37191	Sterimol/B3: 4.86682
Sterimol/B4: 6.16547	Sterimol/L: 14.6797

Surface and Volume Properties
Accessible surface: 500.684	Positive charged surface: 218.538	Negative charged surface: 282.146	Volume: 269.625
Hydrophobic surface: 322.722	Hydrophilic surface: 177.962

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

Ions/Tautomers related molecules

MMs02171683
MAYBRIDGE-ZINC04367493