MMsINC Database Search


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MMsINC code: MMs02896007

Type: Ionized
Formula: C₈H₈IN₂O₃S-

SMILES:

ICC(=O)Nc1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C8H9IN2O3S/c9-5-8(12)11-6-1-3-7(4-2-6)15(10,13)14/h1-4H,5H2,(H3,10,11,12,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5208 kcal/mol

Physical Properties
Molecular Weight: 339.133 g/mol	logS: -3.64624	SlogP: 1.0317	Reactive groups: 1

Topological Properties
Globularity: 0.0499547	Sterimol/B1: 2.59511	Sterimol/B2: 2.69878	Sterimol/B3: 4.3268
Sterimol/B4: 4.88291	Sterimol/L: 13.8141

Surface and Volume Properties
Accessible surface: 437.104	Positive charged surface: 152.597	Negative charged surface: 284.506	Volume: 209.25
Hydrophobic surface: 292.342	Hydrophilic surface: 144.762

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:

MMs02896006
PUBCHEM-ZINC02532614