MMsINC Database Search


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MMsINC code: MMs00860564

Type: Ionized
Formula: C₁₃H₁₀IN₂O₃S-

SMILES:

Ic1ccc(cc1)C(=O)Nc1ccc(S(=O)([O-])=[NH])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,(H3,15,16,17,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5233 kcal/mol

Physical Properties
Molecular Weight: 401.204 g/mol	logS: -4.59739	SlogP: 2.5151	Reactive groups: 0

Topological Properties
Globularity: 0.0267931	Sterimol/B1: 2.49234	Sterimol/B2: 2.69741	Sterimol/B3: 3.71862
Sterimol/B4: 5.05571	Sterimol/L: 17.8758

Surface and Volume Properties
Accessible surface: 526.226	Positive charged surface: 185.79	Negative charged surface: 340.436	Volume: 271.875
Hydrophobic surface: 383.327	Hydrophilic surface: 142.899

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	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:

Parent related molecule:

MMs00860563
CHEMDIV-ZINC00959209