MMsINC Database Search


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MMsINC code: MMs02724361

Type: Neutral
Formula: C₁₃H₁₁IN₂O₃S

SMILES:

Ic1ccccc1C(=O)Nc1ccc(S(=O)(=O)N)cc1

InChI:

InChI=1/C13H11IN2O3S/c14-12-4-2-1-3-11(12)13(17)16-9-5-7-10(8-6-9)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)=62.0355 kcal/mol

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

Topological Properties
Globularity: 0.0246681	Sterimol/B1: 2.48924	Sterimol/B2: 2.65992	Sterimol/B3: 3.59936
Sterimol/B4: 6.84529	Sterimol/L: 16.416

Surface and Volume Properties
Accessible surface: 516.202	Positive charged surface: 221.757	Negative charged surface: 294.445	Volume: 268.375
Hydrophobic surface: 362.664	Hydrophilic surface: 153.538

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

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Ions/Tautomers related molecules

MMs02724362
PUBCHEM-ZINC00670456