MMsINC Database Search


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MMsINC code: MMs02778590

Type: Ionized
Formula: C₁₂H₁₀IN₂O₄S₂-

SMILES:

Ic1ccc(NS(=O)(=O)c2ccc(S(=O)([O-])=[NH])cc2)cc1

InChI:

InChI=1/C12H10IN2O4S2/c13-9-1-3-10(4-2-9)15-21(18,19)12-7-5-11(6-8-12)20(14,16)17/h1-8,15H,(H-,14,16,17)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.718 kcal/mol

Physical Properties
Molecular Weight: 437.258 g/mol	logS: -4.28924	SlogP: 2.0636	Reactive groups: 0

Topological Properties
Globularity: 0.213932	Sterimol/B1: 2.38783	Sterimol/B2: 5.19245	Sterimol/B3: 5.96375
Sterimol/B4: 6.20337	Sterimol/L: 13.1035

Surface and Volume Properties
Accessible surface: 525.443	Positive charged surface: 174.14	Negative charged surface: 351.303	Volume: 282
Hydrophobic surface: 333.2	Hydrophilic surface: 192.243

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

MMs02778589
PUBCHEM-ZINC01144842