MMsINC Database Search


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MMsINC code: MMs01510590

Type: Neutral
Formula: C₁₆H₁₉IN₂O₄S₂

SMILES:

Ic1cc(NS(=O)(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)ccc1

InChI:

InChI=1/C16H19IN2O4S2/c1-3-19(4-2)25(22,23)16-10-8-15(9-11-16)24(20,21)18-14-7-5-6-13(17)12-14/h5-12,18H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9538 kcal/mol

Physical Properties
Molecular Weight: 494.374 g/mol	logS: -4.60622	SlogP: 3.1225	Reactive groups: 0

Topological Properties
Globularity: 0.0941983	Sterimol/B1: 3.29207	Sterimol/B2: 4.06586	Sterimol/B3: 4.57437
Sterimol/B4: 6.77419	Sterimol/L: 16.5827

Surface and Volume Properties
Accessible surface: 620.165	Positive charged surface: 295.534	Negative charged surface: 324.631	Volume: 355
Hydrophobic surface: 442.829	Hydrophilic surface: 177.336

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

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Ions/Tautomers related molecules: no related molecules available.