MMsINC Database Search


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MMsINC code: MMs02778589

Type: Neutral
Formula: C₁₂H₁₁IN₂O₄S₂

SMILES:

Ic1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N)cc2)cc1

InChI:

InChI=1/C12H11IN2O4S2/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,(H2,14,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.6039 kcal/mol

Physical Properties
Molecular Weight: 438.266 g/mol	logS: -4.26485	SlogP: 1.7394	Reactive groups: 0

Topological Properties
Globularity: 0.158033	Sterimol/B1: 2.43448	Sterimol/B2: 5.29148	Sterimol/B3: 5.57002
Sterimol/B4: 6.15422	Sterimol/L: 14.3273

Surface and Volume Properties
Accessible surface: 535.646	Positive charged surface: 207.496	Negative charged surface: 328.15	Volume: 281.125
Hydrophobic surface: 324.213	Hydrophilic surface: 211.433

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

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Ions/Tautomers related molecules

MMs02778590
PUBCHEM-ZINC01144842