MMsINC Database Search


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MMsINC code: MMs01270074

Type: Neutral
Formula: C₁₄H₁₂INO₄S

SMILES:

Ic1cc(C)c(NS(=O)(=O)c2cc(ccc2)C(O)=O)cc1

InChI:

InChI=1/C14H12INO4S/c1-9-7-11(15)5-6-13(9)16-21(19,20)12-4-2-3-10(8-12)14(17)18/h2-8,16H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4307 kcal/mol

Physical Properties
Molecular Weight: 417.223 g/mol	logS: -4.16811	SlogP: 3.09862	Reactive groups: 0

Topological Properties
Globularity: 0.26719	Sterimol/B1: 2.53175	Sterimol/B2: 3.75871	Sterimol/B3: 6.17884
Sterimol/B4: 7.83876	Sterimol/L: 11.3957

Surface and Volume Properties
Accessible surface: 525.799	Positive charged surface: 217.876	Negative charged surface: 307.923	Volume: 284.25
Hydrophobic surface: 359.977	Hydrophilic surface: 165.822

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01270075
ENAMINE-ZINC02642966