MMsINC Database Search


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MMsINC code: MMs01511707

Type: Neutral
Formula: C₁₂H₁₄IN₃O₂S

SMILES:

Ic1cc(NS(=O)(=O)c2c(n[nH]c2C)C)ccc1C

InChI:

InChI=1/C12H14IN3O2S/c1-7-4-5-10(6-11(7)13)16-19(17,18)12-8(2)14-15-9(12)3/h4-6,16H,1-3H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2817 kcal/mol

Physical Properties
Molecular Weight: 391.233 g/mol	logS: -3.26153	SlogP: 2.74036	Reactive groups: 0

Topological Properties
Globularity: 0.209152	Sterimol/B1: 3.00449	Sterimol/B2: 4.03389	Sterimol/B3: 4.91419
Sterimol/B4: 5.00301	Sterimol/L: 13.0191

Surface and Volume Properties
Accessible surface: 482.017	Positive charged surface: 233.606	Negative charged surface: 248.411	Volume: 269.75
Hydrophobic surface: 350.409	Hydrophilic surface: 131.608

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.