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MMsINC code: MMs02299909

Type: Ionized
Formula: C₁₉H₁₃IN₃O₃S₂-

SMILES:

Ic1cc2c(N=C(N(Cc3ccc(S(=O)([O-])=[NH])cc3)C2=O)c2sccc2)cc1

InChI:

InChI=1/C19H13IN3O3S2/c20-13-5-8-16-15(10-13)19(24)23(18(22-16)17-2-1-9-27-17)11-12-3-6-14(7-4-12)28(21,25)26/h1-10H,11H2,(H-,21,25,26)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1856 kcal/mol

Physical Properties
Molecular Weight: 522.367 g/mol	logS: -6.67045	SlogP: 4.325	Reactive groups: 0

Topological Properties
Globularity: 0.105053	Sterimol/B1: 3.31181	Sterimol/B2: 3.32523	Sterimol/B3: 4.88576
Sterimol/B4: 9.7622	Sterimol/L: 16.887

Surface and Volume Properties
Accessible surface: 647.963	Positive charged surface: 238.045	Negative charged surface: 409.919	Volume: 374.625
Hydrophobic surface: 497.354	Hydrophilic surface: 150.609

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 3	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs02299908
NCID-ZINC01663522