MMsINC Database Search


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MMsINC code: MMs02299980

Type: Tautomer
Formula: C₁₆H₁₂IN₃O₃S

SMILES:

Ic1cc2c(N=C(N(NC(=O)CC(=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/h2-6,8H,7H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8162 kcal/mol

Physical Properties
Molecular Weight: 453.26 g/mol	logS: -5.15667	SlogP: 2.8971	Reactive groups: 1

Topological Properties
Globularity: 0.0413369	Sterimol/B1: 2.85754	Sterimol/B2: 3.64157	Sterimol/B3: 3.91352
Sterimol/B4: 8.82934	Sterimol/L: 16.0628

Surface and Volume Properties
Accessible surface: 584.119	Positive charged surface: 256.469	Negative charged surface: 327.65	Volume: 319.75
Hydrophobic surface: 471.773	Hydrophilic surface: 112.346

Pharmacophoric Properties
Hydrogen bond donors: 1	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