MMsINC Database Search


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MMsINC code: MMs00860563

Type: Neutral
Formula: C₁₃H₁₁IN₂O₃S

SMILES:

Ic1ccc(cc1)C(=O)Nc1ccc(S(=O)(=O)N)cc1

InChI:

InChI=1/C13H11IN2O3S/c14-10-3-1-9(2-4-10)13(17)16-11-5-7-12(8-6-11)20(15,18)19/h1-8H,(H,16,17)(H2,15,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8439 kcal/mol

Physical Properties
Molecular Weight: 402.212 g/mol	logS: -4.573	SlogP: 2.1909	Reactive groups: 0

Topological Properties
Globularity: 0.0234727	Sterimol/B1: 2.47144	Sterimol/B2: 3.01991	Sterimol/B3: 3.2348
Sterimol/B4: 5.10046	Sterimol/L: 18.2922

Surface and Volume Properties
Accessible surface: 530.488	Positive charged surface: 215.434	Negative charged surface: 315.054	Volume: 269.375
Hydrophobic surface: 360.456	Hydrophilic surface: 170.032

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00860564
CHEMDIV-ZINC00959209