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MMsINC code: MMs02299982

Type: Tautomer
Formula: C₁₆H₁₂IN₃O₃S

SMILES:

Ic1cc2c(N=C(N(NC(=O)\C=C(\O)/C)C2=O)c2sccc2)cc1

InChI:

InChI=1/C16H12IN3O3S/c1-9(21)7-14(22)19-20-15(13-3-2-6-24-13)18-12-5-4-10(17)8-11(12)16(20)23/h2-8,21H,1H3,(H,19,22)/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.967 kcal/mol

Physical Properties
Molecular Weight: 453.26 g/mol	logS: -5.1233	SlogP: 3.3798	Reactive groups: 0

Topological Properties
Globularity: 0.0805738	Sterimol/B1: 2.0234	Sterimol/B2: 3.66713	Sterimol/B3: 4.89929
Sterimol/B4: 8.58181	Sterimol/L: 15.6682

Surface and Volume Properties
Accessible surface: 581.588	Positive charged surface: 248.639	Negative charged surface: 332.949	Volume: 317.25
Hydrophobic surface: 462.639	Hydrophilic surface: 118.949

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

Parent related molecule:

MMs02299978
NCID-ZINC01663596