MMsINC Database Search


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MMsINC code: MMs02299919

Type: Ionized
Formula: C₁₂H₇INO₃S-

SMILES:

Ic1cc(C(=O)[O-])c(NC(=O)c2sccc2)cc1

InChI:

InChI=1/C12H8INO3S/c13-7-3-4-9(8(6-7)12(16)17)14-11(15)10-2-1-5-18-10/h1-6H,(H,14,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8502 kcal/mol

Physical Properties
Molecular Weight: 372.162 g/mol	logS: -4.38291	SlogP: 1.9685	Reactive groups: 0

Topological Properties
Globularity: 1.84432e-08	Sterimol/B1: 2.35719	Sterimol/B2: 2.35881	Sterimol/B3: 3.78274
Sterimol/B4: 5.45795	Sterimol/L: 15.8399

Surface and Volume Properties
Accessible surface: 470.532	Positive charged surface: 152.767	Negative charged surface: 317.766	Volume: 246.5
Hydrophobic surface: 363.209	Hydrophilic surface: 107.323

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

MMs02299918
NCID-ZINC01663530