MMsINC Database Search


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

MMsINC code: MMs02998939

Type: Neutral
Formula: C₁₇H₁₃IO₃S

SMILES:

Ic1c2c(ccc1OS(=O)(=O)c1ccc(cc1)C)cccc2

InChI:

InChI=1/C17H13IO3S/c1-12-6-9-14(10-7-12)22(19,20)21-16-11-8-13-4-2-3-5-15(13)17(16)18/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.675 kcal/mol

Physical Properties
Molecular Weight: 424.258 g/mol	logS: -6.82553	SlogP: 4.52052	Reactive groups: 0

Topological Properties
Globularity: 0.0759046	Sterimol/B1: 2.85377	Sterimol/B2: 3.03311	Sterimol/B3: 4.51464
Sterimol/B4: 7.84202	Sterimol/L: 13.1859

Surface and Volume Properties
Accessible surface: 503.446	Positive charged surface: 231.496	Negative charged surface: 263.952	Volume: 295.625
Hydrophobic surface: 435.255	Hydrophilic surface: 68.191

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.